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Ca4InRh

Alexandria ALEX

Alex-ID: agm003755437 · 空间群: C2/c (#15)

Alexandria Database API

基础信息

化学式
Ca4InRh
Alex-ID
agm003755437
元素数
3
位点数
12
空间群
C2/c (#15)
晶系
monoclinic
体积
360.33
ų
晶胞参数 a
6.1721
Å
晶胞参数 b
9.0217
Å
晶胞参数 c
8.2256
Å
α 角
115.18
°
β 角
101.27
°
γ 角
109.12
°

组成

元素组成（原子分数）
组成信息
化学式
Ca4InRh
Ca
8.00 · 66.7%
In
2.00 · 16.7%
Rh
2.00 · 16.7%

能量与稳定性

凸包上方能量
0.0000
eV/atom
形成能
-0.3804
eV/atom
校正后总能量
-40.8229
eV
原始总能量
-40.8229
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0698
eV
费米能级态密度
5.5616
总磁矩
0.0000
μB

其他信息

原型 ID

ABC4_1160_spg15

分解产物

Ca4InRh

计算时间

2022-04-18 07:35:44.030220

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: agm003755437).

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 agm003755437
data_agm003755437
_cell_length_a     6.17210
_cell_length_b     9.02167
_cell_length_c     8.22558
_cell_angle_alpha  115.18070
_cell_angle_beta   101.27463
_cell_angle_gamma  109.12456
_cell_volume       360.32791
_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 0.06714 0.21177 0.85346 1.00000
  Ca2 Ca 0.78100 0.72192 0.66656 1.00000
  Ca3 Ca 0.28632 0.64169 0.85346 1.00000
  Ca4 Ca 0.38556 0.94464 0.66656 1.00000
  Ca5 Ca 0.61444 0.05536 0.33344 1.00000
  Ca6 Ca 0.71368 0.35831 0.14654 1.00000
  Ca7 Ca 0.21900 0.27808 0.33344 1.00000
  Ca8 Ca 0.93286 0.78823 0.14654 1.00000
  In1 In 0.38135 0.63135 0.26270 1.00000
  In2 In 0.61865 0.36865 0.73730 1.00000
  Rh1 Rh 0.24851 0.99851 0.99702 1.00000
  Rh2 Rh 0.75149 0.00149 0.00298 1.00000
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