Zr2Cl5
传统材料 TRAMP-ID: mp-648774 · 空间群: Ia-3d (#230)
基础信息
化学式
Zr2Cl5
MP-ID
mp-648774
元素数
2
位点数
168
密度
2.7709
g/cm³
体积
5,173.57
ų
晶胞参数 a
18.8714
Å
晶胞参数 b
18.8714
Å
晶胞参数 c
18.8714
Å
α 角
109.47
°
β 角
109.47
°
γ 角
109.47
°
空间群
Ia-3d
点群
m-3m
晶体系统
Cubic
布拉维格子
Cubic I
稳定性
否
堆积分数
0.6800
X 射线衍射
衍射图谱
横轴为 2θ (°)，纵轴为相对强度，CuKa ， λ=1.5406 Å
衍射峰（Top 24）
| 2θ | d (Å) | I | hkl |
|---|---|---|---|
| 11.49 | 7.7042 | 100.0 | (2,0,-2) |
| 15.21 | 5.8238 | 6.7 | (3,-1,-2) |
| 16.27 | 5.4477 | 1.8 | (2,2,-2) |
| 19.10 | 4.6458 | 2.7 | (4,-1,-2) |
| 19.96 | 4.4480 | 4.8 | (4,0,-2) |
| 23.09 | 3.8521 | 4.6 | (4,0,-4) |
| 25.19 | 3.5349 | 1.3 | (3,0,-5) |
| 25.19 | 3.5349 | 4.0 | (5,0,-3) |
| 25.86 | 3.4454 | 8.8 | (4,2,-4) |
| 26.51 | 3.3624 | 9.7 | (5,-1,-4) |
| 27.77 | 3.2129 | 2.6 | (5,1,-4) |
| 28.38 | 3.1452 | 1.8 | (6,-2,-2) |
| 30.14 | 2.9654 | 18.1 | (6,-1,-4) |
| 32.88 | 2.7239 | 2.8 | (4,4,-4) |
| 33.41 | 2.6823 | 1.6 | (7,-2,-3) |
| 34.43 | 2.6045 | 11.3 | (7,-2,-4) |
| 34.94 | 2.5681 | 3.4 | (6,0,-6) |
| 35.44 | 2.5331 | 21.0 | (7,0,-4) |
| 36.41 | 2.4673 | 3.1 | (7,-2,-5) |
| 38.31 | 2.3498 | 10.2 | (8,-2,-3) |
| 38.77 | 2.3229 | 3.4 | (8,-2,-4) |
| 39.22 | 2.2970 | 9.7 | (8,-1,-4) |
| 40.12 | 2.2476 | 2.2 | (8,-2,-5) |
| 41.00 | 2.2012 | 6.4 | (8,0,-5) |
能量属性
形成能/原子
-2.07985
eV/atom
能量/原子
-5.84243
eV/atom
凸包距离
0.0657
eV/atom
未修正能量
-5.4039
eV/atom
体积/原子
30.80
ų
c/a 比
-
电子属性
金属性
金属
带隙
0
eV
直接带隙
否
导带底 CBM
N/A
eV
磁性属性
磁性
是
总磁矩
39.9863
μB
磁有序
FM
磁性位点数
48
磁化强度/体积
0.007730
μB/ų
弹性属性
弹性数据暂不开放
特征分析
组成概览
元素组成（原子分数）
组成信息
主元 / 基质元素
Cl · 0.714
元素家族
N/A
溶质分数
0.286
间隙分数
0.000
传统材料特征
ROM 混合特征雷达
评级与分类
评级 Tier
A
评分
0.678
家族
Binary Alloy
基质元素
Cl · 0.714
关联任务
关联的计算任务 ID（1 个）
引用参考
Materials Project 官方页面
https://materialsproject.org/materials/mp-648774
参考引用
The crystal structure and related material properties of Zr2Cl5 were obtained from the Materials Project database (MP-ID: mp-648774, database version v2026.04.13).
文献引用
Horton, M.K., Huck, P., Yang, R.X. et al. Accelerated data-driven materials science with the Materials Project. Nat. Mater. 24, 1522–1532 (2025). https://doi.org/10.1038/s41563-025-02272-0
BibTeX
@article{Horton2025,
author = {Horton, Matthew K. and Huck, Patrick and Yang, Ruo Xi and Munro, Jason M. and Dwaraknath, Shyam and Ganose, Alex M. and Kingsbury, Ryan S. and Wen, Mingjian and Shen, Jimmy X. and Mathis, Tyler S. and Kaplan, Aaron D. and Berket, Karlo and Riebesell, Janosh and George, Janine and Rosen, Andrew S. and Spotte-Smith, Evan W. C. and McDermott, Matthew J. and Cohen, Orion A. and Dunn, Alex and Kuner, Matthew C. and Rignanese, Gian-Marco and Petretto, Guido and Waroquiers, David and Griffin, Sinead M. and Neaton, Jeffrey B. and Chrzan, Daryl C. and Asta, Mark and Hautier, Geoffroy and Cholia, Shreyas and Ceder, Gerbrand and Ong, Shyue Ping and Jain, Anubhav and Persson, Kristin A.},
title = {Accelerated data-driven materials science with the Materials Project},
journal = {Nature Materials},
year = {2025},
volume = {24},
number = {10},
pages = {1522--1532},
month = {oct},
doi = {10.1038/s41563-025-02272-0},
issn = {1476-4660},
url = {https://doi.org/10.1038/s41563-025-02272-0},
abstract = {The Materials Project was launched formally in 2011 to drive materials discovery forwards through high-throughput computation and open data. More than a decade later, the Materials Project has become an indispensable tool used by more than 600,000 materials researchers around the world. This Perspective describes how the Materials Project, as a data platform and a software ecosystem, has helped to shape research in data-driven materials science. We cover how sustainable software and computational methods have accelerated materials design while becoming more open source and collaborative in nature. Next, we present cases where the Materials Project was used to understand and discover functional materials. We then describe our efforts to meet the needs of an expanding user base, through technical infrastructure updates ranging from data architecture and cloud resources to interactive web applications. Finally, we discuss opportunities to better aid the research community, with the vision that more accessible and easy-to-understand materials data will result in democratized materials knowledge and an increasingly collaborative community.}
}晶体结构 3D 渲染
加载 3D 结构...
样式: Ball & Stick
|
拖拽旋转 · 滚轮缩放 · 右键平移
原始 CIF 数据
# generated using pymatgen
data_Zr2Cl5
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 18.87140296
_cell_length_b 18.87140272
_cell_length_c 18.87140312
_cell_angle_alpha 109.47122108
_cell_angle_beta 109.47122081
_cell_angle_gamma 109.47122072
_symmetry_Int_Tables_number 1
_chemical_formula_structural Zr2Cl5
_chemical_formula_sum 'Zr48 Cl120'
_cell_volume 5173.57403386
_cell_formula_units_Z 24
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Zr Zr0 1 0.97267731 0.95314039 0.85547159 1.0
Zr Zr1 1 0.88279428 0.02732269 0.48046308 1.0
Zr Zr2 1 0.09766880 0.45314039 0.48046308 1.0
Zr Zr3 1 0.40233120 0.01953692 0.04685961 1.0
Zr Zr4 1 0.35547159 0.45314039 0.47267731 1.0
Zr Zr5 1 0.47267731 0.35547159 0.45314039 1.0
Zr Zr6 1 0.85547159 0.38279428 0.90233120 1.0
Zr Zr7 1 0.61720572 0.01953692 0.47267731 1.0
Zr Zr8 1 0.04685961 0.40233120 0.01953692 1.0
Zr Zr9 1 0.02732269 0.04685961 0.14452841 1.0
Zr Zr10 1 0.64452841 0.59766880 0.11720572 1.0
Zr Zr11 1 0.95314039 0.85547159 0.97267731 1.0
Zr Zr12 1 0.14452841 0.61720572 0.09766880 1.0
Zr Zr13 1 0.54685961 0.52732269 0.64452841 1.0
Zr Zr14 1 0.64452841 0.54685961 0.52732269 1.0
Zr Zr15 1 0.35547159 0.40233120 0.88279428 1.0
Zr Zr16 1 0.48046308 0.88279428 0.02732269 1.0
Zr Zr17 1 0.01953692 0.04685961 0.40233120 1.0
Zr Zr18 1 0.88279428 0.35547159 0.40233120 1.0
Zr Zr19 1 0.61720572 0.09766880 0.14452841 1.0
Zr Zr20 1 0.51953692 0.11720572 0.97267731 1.0
Zr Zr21 1 0.45314039 0.48046308 0.09766880 1.0
Zr Zr22 1 0.45314039 0.47267731 0.35547159 1.0
Zr Zr23 1 0.98046308 0.52732269 0.38279428 1.0
Zr Zr24 1 0.97267731 0.51953692 0.11720572 1.0
Zr Zr25 1 0.98046308 0.95314039 0.59766880 1.0
Zr Zr26 1 0.01953692 0.47267731 0.61720572 1.0
Zr Zr27 1 0.90233120 0.54685961 0.51953692 1.0
Zr Zr28 1 0.40233120 0.88279428 0.35547159 1.0
Zr Zr29 1 0.59766880 0.11720572 0.64452841 1.0
Zr Zr30 1 0.11720572 0.64452841 0.59766880 1.0
Zr Zr31 1 0.04685961 0.14452841 0.02732269 1.0
Zr Zr32 1 0.47267731 0.61720572 0.01953692 1.0
Zr Zr33 1 0.59766880 0.98046308 0.95314039 1.0
Zr Zr34 1 0.85547159 0.97267731 0.95314039 1.0
Zr Zr35 1 0.90233120 0.85547159 0.38279428 1.0
Zr Zr36 1 0.95314039 0.59766880 0.98046308 1.0
Zr Zr37 1 0.52732269 0.38279428 0.98046308 1.0
Zr Zr38 1 0.52732269 0.64452841 0.54685961 1.0
Zr Zr39 1 0.09766880 0.14452841 0.61720572 1.0
Zr Zr40 1 0.38279428 0.98046308 0.52732269 1.0
Zr Zr41 1 0.11720572 0.97267731 0.51953692 1.0
Zr Zr42 1 0.51953692 0.90233120 0.54685961 1.0
Zr Zr43 1 0.38279428 0.90233120 0.85547159 1.0
Zr Zr44 1 0.54685961 0.51953692 0.90233120 1.0
Zr Zr45 1 0.14452841 0.02732269 0.04685961 1.0
Zr Zr46 1 0.48046308 0.09766880 0.45314039 1.0
Zr Zr47 1 0.02732269 0.48046308 0.88279428 1.0
Cl Cl48 1 0.31628498 0.52142214 0.89520291 1.0
Cl Cl49 1 0.64140936 0.23061626 0.12745987 1.0
Cl Cl50 1 0.26938374 0.85859064 0.37254013 1.0
Cl Cl51 1 0.47857786 0.87378077 0.79486284 1.0
Cl Cl52 1 0.89684361 0.12745987 0.98605051 1.0
Cl Cl53 1 0.64140936 0.91079310 0.51394949 1.0
Cl Cl54 1 0.14140936 0.62745987 0.73061626 1.0
Cl Cl55 1 0.51394949 0.37254013 0.60315639 1.0
Cl Cl56 1 0.10706085 0.30353042 0.05353042 1.0
Cl Cl57 1 0.62621923 0.10479709 0.92108207 1.0
Cl Cl58 1 0.85859064 0.37254013 0.26938374 1.0
Cl Cl59 1 0.31628498 0.29486284 0.42108207 1.0
Cl Cl60 1 0.94646958 0.89293915 0.69646958 1.0
Cl Cl61 1 0.79486284 0.47857786 0.87378077 1.0
Cl Cl62 1 0.75000000 0.19646958 0.30353042 1.0
Cl Cl63 1 0.62745987 0.39684361 0.48605051 1.0
Cl Cl64 1 0.39293915 0.44646958 0.19646958 1.0
Cl Cl65 1 0.70513716 0.57891793 0.68371502 1.0
Cl Cl66 1 0.73061626 0.08920690 0.10315639 1.0
Cl Cl67 1 0.98605051 0.89684361 0.12745987 1.0
Cl Cl68 1 0.87254013 0.35859064 0.76938374 1.0
Cl Cl69 1 0.89684361 0.26938374 0.91079310 1.0
Cl Cl70 1 0.37254013 0.26938374 0.85859064 1.0
Cl Cl71 1 0.87378077 0.79486284 0.47857786 1.0
Cl Cl72 1 0.41079310 0.14140936 0.01394949 1.0
Cl Cl73 1 0.79486284 0.81628498 0.92108207 1.0
Cl Cl74 1 0.07891793 0.37378077 0.89520291 1.0
Cl Cl75 1 0.23061626 0.12745987 0.64140936 1.0
Cl Cl76 1 0.68371502 0.70513716 0.57891793 1.0
Cl Cl77 1 0.42108207 0.31628498 0.29486284 1.0
Cl Cl78 1 0.05353042 0.44646958 0.75000000 1.0
Cl Cl79 1 0.75000000 0.05353042 0.44646958 1.0
Cl Cl80 1 0.60479709 0.97857786 0.18371502 1.0
Cl Cl81 1 0.51394949 0.64140936 0.91079310 1.0
Cl Cl82 1 0.44646958 0.19646958 0.39293915 1.0
Cl Cl83 1 0.12621923 0.20513716 0.52142214 1.0
Cl Cl84 1 0.19646958 0.30353042 0.75000000 1.0
Cl Cl85 1 0.19646958 0.39293915 0.44646958 1.0
Cl Cl86 1 0.69646958 0.94646958 0.89293915 1.0
Cl Cl87 1 0.12621923 0.42108207 0.60479709 1.0
Cl Cl88 1 0.91079310 0.89684361 0.26938374 1.0
Cl Cl89 1 0.01394949 0.10315639 0.87254013 1.0
Cl Cl90 1 0.89293915 0.69646958 0.94646958 1.0
Cl Cl91 1 0.47857786 0.10479709 0.68371502 1.0
Cl Cl92 1 0.07891793 0.20513716 0.18371502 1.0
Cl Cl93 1 0.89520291 0.07891793 0.37378077 1.0
Cl Cl94 1 0.39684361 0.48605051 0.62745987 1.0
Cl Cl95 1 0.57891793 0.68371502 0.70513716 1.0
Cl Cl96 1 0.23061626 0.60315639 0.58920690 1.0
Cl Cl97 1 0.02142214 0.81628498 0.39520291 1.0
Cl Cl98 1 0.55353042 0.25000000 0.94646958 1.0
Cl Cl99 1 0.81628498 0.39520291 0.02142214 1.0
Cl Cl100 1 0.35859064 0.76938374 0.87254013 1.0
Cl Cl101 1 0.92108207 0.62621923 0.10479709 1.0
Cl Cl102 1 0.60479709 0.12621923 0.42108207 1.0
Cl Cl103 1 0.10315639 0.87254013 0.01394949 1.0
Cl Cl104 1 0.48605051 0.62745987 0.39684361 1.0
Cl Cl105 1 0.60315639 0.51394949 0.37254013 1.0
Cl Cl106 1 0.80353042 0.69646958 0.25000000 1.0
Cl Cl107 1 0.29486284 0.42108207 0.31628498 1.0
Cl Cl108 1 0.60315639 0.58920690 0.23061626 1.0
Cl Cl109 1 0.37378077 0.89520291 0.07891793 1.0
Cl Cl110 1 0.35859064 0.08920690 0.48605051 1.0
Cl Cl111 1 0.70513716 0.62621923 0.02142214 1.0
Cl Cl112 1 0.52142214 0.89520291 0.31628498 1.0
Cl Cl113 1 0.02142214 0.70513716 0.62621923 1.0
Cl Cl114 1 0.29486284 0.37378077 0.97857786 1.0
Cl Cl115 1 0.37378077 0.97857786 0.29486284 1.0
Cl Cl116 1 0.85859064 0.98605051 0.58920690 1.0
Cl Cl117 1 0.01394949 0.41079310 0.14140936 1.0
Cl Cl118 1 0.58920690 0.23061626 0.60315639 1.0
Cl Cl119 1 0.81628498 0.92108207 0.79486284 1.0
Cl Cl120 1 0.20513716 0.52142214 0.12621923 1.0
Cl Cl121 1 0.10479709 0.68371502 0.47857786 1.0
Cl Cl122 1 0.30353042 0.75000000 0.19646958 1.0
Cl Cl123 1 0.58920690 0.85859064 0.98605051 1.0
Cl Cl124 1 0.76938374 0.39684361 0.41079310 1.0
Cl Cl125 1 0.08920690 0.10315639 0.73061626 1.0
Cl Cl126 1 0.91079310 0.51394949 0.64140936 1.0
Cl Cl127 1 0.62745987 0.73061626 0.14140936 1.0
Cl Cl128 1 0.92108207 0.79486284 0.81628498 1.0
Cl Cl129 1 0.69646958 0.25000000 0.80353042 1.0
Cl Cl130 1 0.18371502 0.07891793 0.20513716 1.0
Cl Cl131 1 0.97857786 0.18371502 0.60479709 1.0
Cl Cl132 1 0.25000000 0.80353042 0.69646958 1.0
Cl Cl133 1 0.12745987 0.98605051 0.89684361 1.0
Cl Cl134 1 0.87378077 0.57891793 0.39520291 1.0
Cl Cl135 1 0.18371502 0.60479709 0.97857786 1.0
Cl Cl136 1 0.08920690 0.48605051 0.35859064 1.0
Cl Cl137 1 0.80353042 0.60706085 0.55353042 1.0
Cl Cl138 1 0.97857786 0.29486284 0.37378077 1.0
Cl Cl139 1 0.98605051 0.58920690 0.85859064 1.0
Cl Cl140 1 0.52142214 0.12621923 0.20513716 1.0
Cl Cl141 1 0.12745987 0.64140936 0.23061626 1.0
Cl Cl142 1 0.57891793 0.39520291 0.87378077 1.0
Cl Cl143 1 0.55353042 0.80353042 0.60706085 1.0
Cl Cl144 1 0.10479709 0.92108207 0.62621923 1.0
Cl Cl145 1 0.89520291 0.31628498 0.52142214 1.0
Cl Cl146 1 0.44646958 0.75000000 0.05353042 1.0
Cl Cl147 1 0.20513716 0.18371502 0.07891793 1.0
Cl Cl148 1 0.62621923 0.02142214 0.70513716 1.0
Cl Cl149 1 0.26938374 0.91079310 0.89684361 1.0
Cl Cl150 1 0.14140936 0.01394949 0.41079310 1.0
Cl Cl151 1 0.87254013 0.01394949 0.10315639 1.0
Cl Cl152 1 0.39520291 0.87378077 0.57891793 1.0
Cl Cl153 1 0.42108207 0.60479709 0.12621923 1.0
Cl Cl154 1 0.05353042 0.10706085 0.30353042 1.0
Cl Cl155 1 0.48605051 0.35859064 0.08920690 1.0
Cl Cl156 1 0.76938374 0.87254013 0.35859064 1.0
Cl Cl157 1 0.10315639 0.73061626 0.08920690 1.0
Cl Cl158 1 0.73061626 0.14140936 0.62745987 1.0
Cl Cl159 1 0.39520291 0.02142214 0.81628498 1.0
Cl Cl160 1 0.37254013 0.60315639 0.51394949 1.0
Cl Cl161 1 0.68371502 0.47857786 0.10479709 1.0
Cl Cl162 1 0.60706085 0.55353042 0.80353042 1.0
Cl Cl163 1 0.41079310 0.76938374 0.39684361 1.0
Cl Cl164 1 0.94646958 0.55353042 0.25000000 1.0
Cl Cl165 1 0.30353042 0.05353042 0.10706085 1.0
Cl Cl166 1 0.25000000 0.94646958 0.55353042 1.0
Cl Cl167 1 0.39684361 0.41079310 0.76938374 1.0
