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CaMnCuGe2

Alexandria ALEX

Alex-ID: agm005016281 · 空间群: I-4m2 (#119)

基础信息

化学式
CaMnCuGe2
Alex-ID
agm005016281
元素数
4
位点数
5
空间群
I-4m2 (#119)
晶系
tetragonal
体积
90.80
ų
晶胞参数 a
4.1531
Å
晶胞参数 b
4.1531
Å
晶胞参数 c
6.0277
Å
α 角
110.15
°
β 角
110.15
°
γ 角
90.00
°

组成

元素组成(原子分数)
组成信息
化学式
CaMnCuGe2
Ca
1.00 · 20.0%
Mn
1.00 · 20.0%
Cu
1.00 · 20.0%
Ge
2.00 · 40.0%

能量与稳定性

凸包上方能量
0.0194
eV/atom
形成能
-0.3286
eV/atom
校正后总能量
-26.2094
eV
原始总能量
-26.2094
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0272
eV
费米能级态密度
2.5331
总磁矩
3.2021
μB

其他信息

原型 ID

ABCD2_1563_spg119

分解产物

Ca2CuGe3 Mn3Ge Ca(CuGe)2

计算时间

2022-07-03 23:41:19.202024

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: agm005016281).

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 agm005016281
data_agm005016281
_cell_length_a     4.15313
_cell_length_b     4.15313
_cell_length_c     6.02773
_cell_angle_alpha  110.15142
_cell_angle_beta   110.15142
_cell_angle_gamma  90.00000
_cell_volume       90.79550
_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 0.00000 0.00000 0.00000 1.00000
  Mn1 Mn 0.75000 0.25000 0.50000 1.00000
  Cu1 Cu 0.25000 0.75000 0.50000 1.00000
  Ge1 Ge 0.62235 0.62235 0.24470 1.00000
  Ge2 Ge 0.37765 0.37765 0.75530 1.00000
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