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CaGaGe2Rh

Alexandria ALEX

Alex-ID: agm005016554 · 空间群: I-4m2 (#119)

基础信息

化学式
CaGaGe2Rh
Alex-ID
agm005016554
元素数
4
位点数
5
空间群
I-4m2 (#119)
晶系
tetragonal
体积
94.10
ų
晶胞参数 a
4.1400
Å
晶胞参数 b
4.1400
Å
晶胞参数 c
6.2217
Å
α 角
109.43
°
β 角
109.43
°
γ 角
90.00
°

组成

元素组成(原子分数)
组成信息
化学式
CaGaGe2Rh
Ca
1.00 · 20.0%
Ga
1.00 · 20.0%
Ge
2.00 · 40.0%
Rh
1.00 · 20.0%

能量与稳定性

凸包上方能量
0.0941
eV/atom
形成能
-0.4990
eV/atom
校正后总能量
-24.1125
eV
原始总能量
-24.1125
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.2225
eV
费米能级态密度
2.4212
总磁矩
0.0000
μB

其他信息

原型 ID

ABCD2_1563_spg119

分解产物

Ca2(Ga3Rh)3 CaGe2 Ga3Ge4Rh3 Ca(GeRh)2

计算时间

2022-07-03 23:33:20.503130

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: agm005016554).

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 agm005016554
data_agm005016554
_cell_length_a     4.13999
_cell_length_b     4.13999
_cell_length_c     6.22168
_cell_angle_alpha  109.43313
_cell_angle_beta   109.43313
_cell_angle_gamma  90.00000
_cell_volume       94.09507
_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
  Ga1 Ga 0.25000 0.75000 0.50000 1.00000
  Ge1 Ge 0.61566 0.61566 0.23132 1.00000
  Ge2 Ge 0.38434 0.38434 0.76868 1.00000
  Rh1 Rh 0.75000 0.25000 0.50000 1.00000
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