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HEAS Data Platform · 材料科学计算数据库

Zr2O

传统材料 TRA 弹性数据 ELA

MP-ID: mp-753629 · 空间群: P312 (#149)

基础信息

化学式
Zr2O
MP-ID
mp-753629
元素数
2
位点数
18
密度
6.8545
g/cm³
体积
288.45
ų
晶胞参数 a
5.6504
Å
晶胞参数 b
5.6502
Å
晶胞参数 c
10.4325
Å
α 角
90.00
°
β 角
90.00
°
γ 角
120.00
°
空间群
P312
点群
32
晶体系统
Trigonal
布拉维格子
Trigonal P
稳定性
否
堆积分数
0.7400

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)
2θd (Å)Ihkl
18.13 4.8934 1.2 (1,0,-1,0)
18.13 4.8933 1.2 (1,-1,0,0)
18.13 4.8933 1.2 (0,1,-1,0)
20.04 4.4302 1.4 (1,-1,0,1)
31.67 2.8252 25.2 (2,-1,-1,0)
31.67 2.8252 25.2 (1,1,-2,0)
31.67 2.8251 25.2 (1,-2,1,0)
34.39 2.6081 100.0 (0,0,0,4)
36.16 2.4842 70.8 (2,-1,-1,-2)
36.16 2.4842 87.0 (1,1,-2,-2)
36.16 2.4842 87.1 (2,-1,-1,2)
36.16 2.4842 70.8 (1,1,-2,2)
36.16 2.4842 87.0 (1,-2,1,-2)
36.16 2.4842 70.8 (1,-2,1,2)
47.44 1.9164 19.0 (2,-1,-1,-4)
47.44 1.9164 13.3 (1,1,-2,-4)
47.44 1.9164 19.0 (1,1,-2,4)
47.44 1.9164 13.3 (2,-1,-1,4)
47.44 1.9164 13.3 (1,-2,1,-4)
47.44 1.9164 19.0 (1,-2,1,4)
56.41 1.6311 32.2 (3,0,-3,0)
56.41 1.6311 32.2 (3,-3,0,0)
56.41 1.6311 32.2 (0,3,-3,0)
62.75 1.4808 14.2 (2,-1,-1,-6)
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能量属性

形成能/原子
-1.99085
eV/atom
能量/原子
-9.33863
eV/atom
凸包距离
0.0088
eV/atom
未修正能量
-19.1391
eV/atom
体积/原子
16.02
ų
c/a 比
1.8463

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
0.0000
μB
磁有序
Unknown
磁性位点数
0
磁化强度/体积
0.000000
μB/ų

弹性属性

体积模量 KVRH
153.477
GPa
剪切模量 GVRH
76.375
GPa
杨氏模量 E
196.526
GPa
泊松比 ν
0.287
Pugh 比 K/G
2.010
维氏硬度估算
8.167
GPa
韧性
Brittle
各向异性
0.268
拉梅 λ
102.560
GPa

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
Zr · 0.667
元素家族
N/A
溶质分数
0.333
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
0.827
家族
Zr-based Alloy
基质元素
Zr · 0.667

弹性数据特征

弹性模量对比 (GPa)
弹性特征
弹性各向异性 AU
0.2680
均匀泊松比 ν
0.2870
Debye 温度
451.9
K
声速
3,722.2
m/s
均匀度
0.2870

关联任务

关联的计算任务 ID(3 个)

引用参考

Materials Project 官方页面
https://materialsproject.org/materials/mp-753629
参考引用

The crystal structure and related material properties of Zr2O were obtained from the Materials Project database (MP-ID: mp-753629, 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
原始 CIF 数据
# generated using pymatgen
data_Zr2O
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.65038706
_cell_length_b   5.65023909
_cell_length_c   10.43250800
_cell_angle_alpha   89.99979167
_cell_angle_beta   90.00030392
_cell_angle_gamma   119.99932746
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Zr2O
_chemical_formula_sum   'Zr12 O6'
_cell_volume   288.44786291
_cell_formula_units_Z   6
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  0.00084888  0.65806274  0.24614764  1.0
  Zr  Zr1  1  0.00024791  0.66706397  0.74916139  1.0
  Zr  Zr2  1  0.00025332  0.33315603  0.00085755  1.0
  Zr  Zr3  1  0.00082201  0.34285872  0.50386239  1.0
  Zr  Zr4  1  0.33288413  0.33316137  0.74914445  1.0
  Zr  Zr5  1  0.34199121  0.34282913  0.24612625  1.0
  Zr  Zr6  1  0.33290203  0.99971382  0.00083057  1.0
  Zr  Zr7  1  0.34201050  0.99916691  0.50386214  1.0
  Zr  Zr8  1  0.66682009  0.66707855  0.00086122  1.0
  Zr  Zr9  1  0.65716323  0.65799317  0.50389080  1.0
  Zr  Zr10  1  0.65711777  0.99918203  0.24613692  1.0
  Zr  Zr11  1  0.66680510  0.99972852  0.74915340  1.0
  O  O12  1  0.33330937  0.66669267  0.11754061  1.0
  O  O13  1  0.33329206  0.66667866  0.63249581  1.0
  O  O14  1  0.33337958  0.66661363  0.37497745  1.0
  O  O15  1  0.99996583  0.99998257  0.87498643  1.0
  O  O16  1  0.66664770  0.33333142  0.87498397  1.0
  O  O17  1  0.66664128  0.33340508  0.37497700  1.0
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