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Ca2CuGeO5

Alexandria ALEX

Alex-ID: agm005149173 · 空间群: Cmc2_1 (#36)

基础信息

化学式
Ca2CuGeO5
Alex-ID
agm005149173
元素数
4
位点数
18
空间群
Cmc2_1 (#36)
晶系
orthorhombic
体积
222.97
ų
晶胞参数 a
3.2049
Å
晶胞参数 b
6.8628
Å
晶胞参数 c
10.4261
Å
α 角
90.00
°
β 角
90.00
°
γ 角
103.50
°

组成

元素组成(原子分数)
组成信息
化学式
Ca2CuGeO5
Ca
4.00 · 22.2%
Cu
2.00 · 11.1%
Ge
2.00 · 11.1%
O
10.00 · 55.6%

能量与稳定性

凸包上方能量
0.1944
eV/atom
形成能
-2.3369
eV/atom
校正后总能量
-117.2091
eV
原始总能量
-110.1862
eV

电子结构

间接带隙
0.1975
eV
直接带隙
0.2659
eV
费米能级态密度
1.4334
总磁矩
1.9730
μB

其他信息

原型 ID

ABC2D5_217_spg36

分解产物

CuO Ca2GeO4

计算时间

2023-01-17 08:51:26.104204

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: agm005149173).

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 agm005149173
data_agm005149173
_cell_length_a     3.20487
_cell_length_b     6.86277
_cell_length_c     10.42605
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  103.50302
_cell_volume       222.97486
_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
  Ca1 Ca 0.84296 0.68592 0.81460 1.00000
  Ca2 Ca 0.10042 0.20085 0.65265 1.00000
  Ca3 Ca 0.15704 0.31408 0.31460 1.00000
  Ca4 Ca 0.89958 0.79915 0.15265 1.00000
  Cu1 Cu 0.78689 0.57379 0.54486 1.00000
  Cu2 Cu 0.21311 0.42621 0.04486 1.00000
  Ge1 Ge 0.53788 0.07576 0.93890 1.00000
  Ge2 Ge 0.46212 0.92424 0.43890 1.00000
  O1 O 0.39551 0.79102 0.97939 1.00000
  O2 O 0.68317 0.36633 0.92246 1.00000
  O3 O 0.51042 0.02084 0.77148 1.00000
  O4 O 0.27168 0.54336 0.67133 1.00000
  O5 O 0.95189 0.90378 0.52829 1.00000
  O6 O 0.60449 0.20898 0.47939 1.00000
  O7 O 0.31683 0.63367 0.42246 1.00000
  O8 O 0.48958 0.97916 0.27148 1.00000
  O9 O 0.72832 0.45664 0.17133 1.00000
  O10 O 0.04811 0.09622 0.02829 1.00000
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