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CrGeO4

Alexandria ALEX

Alex-ID: agm005820587 · 空间群: I4_1md (#109)

基础信息

化学式
CrGeO4
Alex-ID
agm005820587
元素数
3
位点数
12
空间群
I4_1md (#109)
晶系
tetragonal
体积
118.34
ų
晶胞参数 a
5.3615
Å
晶胞参数 b
5.3615
Å
晶胞参数 c
5.3615
Å
α 角
107.85
°
β 角
107.85
°
γ 角
112.77
°

组成

元素组成(原子分数)
组成信息
化学式
CrGeO4
Cr
2.00 · 16.7%
Ge
2.00 · 16.7%
O
8.00 · 66.7%

能量与稳定性

凸包上方能量
0.0169
eV/atom
形成能
-2.0484
eV/atom
校正后总能量
-92.7280
eV
原始总能量
-83.0836
eV

电子结构

间接带隙
0.2206
eV
直接带隙
0.2206
eV
费米能级态密度
0.1807
总磁矩
3.9984
μB

其他信息

原型 ID

ABC4_960_spg74

分解产物

GeO2 CrO2

计算时间

2023-07-30 21:30:25.021009

引用参考

Alexandria 官方页面
https://alexandria.icams.rub.de/
参考引用

The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005820587).

文献引用

Th. Cavignac, J. Schmidt, P.-P. De Breuck, A. Loew, T. F. T. Cerqueira, H.-C. Wang, A. Bochkarev, Y. Lysogorskiy, A. H. Romero, R. Drautz, S. Botti and M. A. L. Marques. AI-Driven expansion and application of the Alexandria database. J. Phys. Mater. 9, 025014 (2026). https://doi.org/10.1088/2515-7639/ae6620

BibTeX
@article{Cavignac2026Alexandria,
  author  = {Cavignac, Th{\'e}o and Schmidt, Jonathan and De Breuck, Pierre-Paul and Loew, Antoine
             and Cerqueira, Tiago F. T. and Wang, Hai-Chen and Bochkarev, Anton
             and Lysogorskiy, Yury and Romero, Aldo H. and Drautz, Ralf and Botti, Silvana
             and Marques, Miguel A. L.},
  title   = {{AI}-Driven expansion and application of the {A}lexandria database},
  journal = {Journal of Physics: Materials},
  year    = {2026},
  volume  = {9},
  number  = {2},
  pages   = {025014},
  doi     = {10.1088/2515-7639/ae6620},
  url     = {https://doi.org/10.1088/2515-7639/ae6620}
}

晶体结构 3D 渲染

加载 3D 结构...

样式: Ball & Stick
原始 CIF 数据
# CIF generated by HEAS from Alexandria entry agm005820587
data_agm005820587
_cell_length_a     5.36146
_cell_length_b     5.36146
_cell_length_c     5.36146
_cell_angle_alpha  107.84868
_cell_angle_beta   107.84869
_cell_angle_gamma  112.76743
_cell_volume       118.34289
_symmetry_space_group_name_H-M 'P 1'
_symmetry_Int_Tables_number 1
loop_
_symmetry_equiv_pos_as_xyz
  'x, y, z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
  Cr1 Cr 0.75061 0.75061 1.00000 1.00000
  Cr2 Cr 0.50061 0.00061 0.50000 1.00000
  Ge1 Ge 0.25062 0.25062 0.00000 1.00000
  Ge2 Ge 0.00062 0.50062 0.50000 1.00000
  O1 O 0.75478 0.45183 0.69705 1.00000
  O2 O 0.24463 0.93988 0.69525 1.00000
  O3 O 0.20183 0.00478 0.19705 1.00000
  O4 O 0.68988 0.49463 0.19525 1.00000
  O5 O 0.29938 0.49463 0.80475 1.00000
  O6 O 0.80774 0.00478 0.80295 1.00000
  O7 O 0.75478 0.05774 0.30295 1.00000
  O8 O 0.24463 0.54938 0.30475 1.00000
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