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
Bravais 格子
cI
稳定性
No
堆积分数
0.6802
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
1.0000
电子属性
金属性
金属
带隙
0
eV
直接带隙
No
CBM
N/A
eV
磁性属性
磁性
Yes
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
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
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
晶体结构 3D 渲染
加载 3D 结构...
样式: Ball & Stick
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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