基础信息
化学式
Ge2As2O7
MP-ID
mp-852714
元素数
3
位点数
44
密度
3.9707
g/cm³
体积
681.02
ų
晶胞参数 a
13.0729
Å
晶胞参数 b
7.2141
Å
晶胞参数 c
7.2826
Å
α 角
94.13
°
β 角
90.70
°
γ 角
96.10
°
空间群
P-1
点群
-1
晶体系统
Triclinic
Bravais 格子
aP
稳定性
No
堆积分数
-
X 射线衍射
衍射图谱
横轴为 2θ (°)，纵轴为相对强度，Cu Kα ， λ=1.5418 Å
衍射峰（Top 24）
| 2θ | d (Å) | I | hkl |
|---|---|---|---|
| 6.80 | 12.9963 | 14.4 | (1,0,0) |
| 12.19 | 7.2623 | 28.4 | (0,0,1) |
| 13.47 | 6.5724 | 7.2 | (1,-1,0) |
| 13.63 | 6.4982 | 25.7 | (2,0,0) |
| 13.85 | 6.3946 | 8.1 | (1,0,-1) |
| 14.09 | 6.2860 | 2.1 | (1,0,1) |
| 14.76 | 6.0007 | 1.1 | (1,1,0) |
| 16.74 | 5.2954 | 14.0 | (0,1,-1) |
| 17.42 | 5.0898 | 55.0 | (2,-1,0) |
| 17.67 | 5.0190 | 15.2 | (1,-1,1) |
| 18.50 | 4.7964 | 1.5 | (1,1,-1) |
| 18.50 | 4.7949 | 85.5 | (2,0,1) |
| 18.72 | 4.7392 | 17.9 | (1,-1,-1) |
| 19.42 | 4.5718 | 1.8 | (2,1,0) |
| 19.85 | 4.4723 | 40.2 | (1,1,1) |
| 20.50 | 4.3321 | 9.5 | (3,0,0) |
| 20.94 | 4.2419 | 12.1 | (2,-1,1) |
| 21.69 | 4.0979 | 30.2 | (2,-1,-1) |
| 22.33 | 3.9805 | 100.0 | (2,1,-1) |
| 22.83 | 3.8956 | 6.9 | (3,-1,0) |
| 23.70 | 3.7538 | 2.9 | (3,0,-1) |
| 24.13 | 3.6880 | 4.1 | (3,0,1) |
| 24.52 | 3.6311 | 9.0 | (0,0,2) |
| 24.89 | 3.5769 | 1.6 | (0,2,0) |
能量属性
形成能/原子
1.52344
eV/atom
能量/原子
-3.31493
eV/atom
凸包距离
3.4391
eV/atom
未修正能量
-3.0190
eV/atom
体积/原子
15.48
ų
c/a 比
0.5571
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
2.8018
μB
磁有序
FM
磁性位点数
2
磁化强度/体积
0.004110
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
O · 0.636
元素家族
N/A
溶质分数
0.364
间隙分数
0.000
ROM 混合特征雷达
评级与分类
评级 Tier
C
评分
0.361
家族
O-rich Multi-Component
基质元素
O · 0.636
关联任务
引用参考
Materials Project 官方页面
https://materialsproject.org/materials/mp-852714
参考引用
The crystal structure and related material properties of Ge2As2O7 were obtained from the Materials Project database (MP-ID: mp-852714, 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_Ge2As2O7
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 13.07289900
_cell_length_b 7.21412403
_cell_length_c 7.28262788
_cell_angle_alpha 94.12946567
_cell_angle_beta 90.70420255
_cell_angle_gamma 96.09822528
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ge2As2O7
_chemical_formula_sum 'Ge8 As8 O28'
_cell_volume 681.02387152
_cell_formula_units_Z 4
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
Ge Ge0 1 0.91613300 0.12079500 0.93230000 1.0
Ge Ge1 1 0.50906000 0.19119700 0.31174500 1.0
Ge Ge2 1 0.12938900 0.38103000 0.66207500 1.0
Ge Ge3 1 0.65429900 0.40562800 0.26339500 1.0
Ge Ge4 1 0.34570100 0.59437200 0.73660500 1.0
Ge Ge5 1 0.87061100 0.61897000 0.33792500 1.0
Ge Ge6 1 0.49094000 0.80880300 0.68825500 1.0
Ge Ge7 1 0.08386700 0.87920500 0.06770000 1.0
As As8 1 0.31280500 0.02691200 0.84002100 1.0
As As9 1 0.07459100 0.16155600 0.39827500 1.0
As As10 1 0.73422800 0.34475500 0.83555300 1.0
As As11 1 0.26396200 0.33583500 0.07507000 1.0
As As12 1 0.73603800 0.66416500 0.92493000 1.0
As As13 1 0.26577200 0.65524500 0.16444700 1.0
As As14 1 0.92540900 0.83844400 0.60172500 1.0
As As15 1 0.68719500 0.97308800 0.15997900 1.0
O O16 1 0.26874100 0.96912000 0.05420000 1.0
O O17 1 0.07297900 0.05597300 0.77854000 1.0
O O18 1 0.68541500 0.09814900 0.30514600 1.0
O O19 1 0.32507400 0.14094600 0.42482300 1.0
O O20 1 0.83844700 0.21740200 0.79485300 1.0
O O21 1 0.03967000 0.17136200 0.14393700 1.0
O O22 1 0.42878600 0.22745700 0.08750600 1.0
O O23 1 0.62226000 0.30785900 0.41757000 1.0
O O24 1 0.28640900 0.32507500 0.82190800 1.0
O O25 1 0.08994900 0.30207300 0.44684000 1.0
O O26 1 0.80387800 0.36737800 0.08639500 1.0
O O27 1 0.92783700 0.41942800 0.77053000 1.0
O O28 1 0.43724100 0.43752700 0.15570200 1.0
O O29 1 0.24222300 0.48994800 0.59008300 1.0
O O30 1 0.75777700 0.51005200 0.40991700 1.0
O O31 1 0.56275900 0.56247300 0.84429800 1.0
O O32 1 0.07216300 0.58057200 0.22947000 1.0
O O33 1 0.19612200 0.63262200 0.91360500 1.0
O O34 1 0.91005100 0.69792700 0.55316000 1.0
O O35 1 0.71359100 0.67492500 0.17809200 1.0
O O36 1 0.37774000 0.69214100 0.58243000 1.0
O O37 1 0.57121400 0.77254300 0.91249400 1.0
O O38 1 0.96033000 0.82863800 0.85606300 1.0
O O39 1 0.16155300 0.78259800 0.20514700 1.0
O O40 1 0.67492600 0.85905400 0.57517700 1.0
O O41 1 0.31458500 0.90185100 0.69485400 1.0
O O42 1 0.92702100 0.94402700 0.22146000 1.0
O O43 1 0.73125900 0.03088000 0.94580000 1.0
