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Ca5AgRh2

Alexandria ALEX

Alex-ID: agm036625417 · 空间群: I4/mcm (#140)

Alexandria Database API

基础信息

化学式
Ca5AgRh2
Alex-ID
agm036625417
元素数
3
位点数
16
空间群
I4/mcm (#140)
晶系
tetragonal
体积
426.27
ų
晶胞参数 a
8.9348
Å
晶胞参数 b
8.9348
Å
晶胞参数 c
8.9348
Å
α 角
128.37
°
β 角
128.37
°
γ 角
76.03
°

组成

元素组成（原子分数）
组成信息
化学式
Ca5AgRh2
Ca
10.00 · 62.5%
Ag
2.00 · 12.5%
Rh
4.00 · 25.0%

能量与稳定性

凸包上方能量
0.0000
eV/atom
形成能
-0.3720
eV/atom
校正后总能量
-61.0812
eV
原始总能量
-61.0812
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0000
eV
费米能级态密度
7.5175
总磁矩
0.0000
μB

其他信息

原型 ID

AB2C5_62_spg140

分解产物

Ca5AgRh2

计算时间

2024-10-03 05:38:20.211567

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: agm036625417).

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 agm036625417
data_agm036625417
_cell_length_a     8.93478
_cell_length_b     8.93478
_cell_length_c     8.93478
_cell_angle_alpha  128.36942
_cell_angle_beta   128.36942
_cell_angle_gamma  76.02735
_cell_volume       426.26712
_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 0.53145 0.03145 0.83133 1.00000
  Ca2 Ca 0.79987 0.29987 0.83133 1.00000
  Ca3 Ca 0.00000 0.00000 0.00000 1.00000
  Ca4 Ca 0.50000 0.50000 0.00000 1.00000
  Ca5 Ca 0.20013 0.70013 0.16867 1.00000
  Ca6 Ca 0.70013 0.53145 0.50000 1.00000
  Ca7 Ca 0.03145 0.20013 0.50000 1.00000
  Ca8 Ca 0.29987 0.46855 0.50000 1.00000
  Ca9 Ca 0.96855 0.79987 0.50000 1.00000
  Ca10 Ca 0.46855 0.96855 0.16867 1.00000
  Ag1 Ag 0.75000 0.75000 0.00000 1.00000
  Ag2 Ag 0.25000 0.25000 0.00000 1.00000
  Rh1 Rh 0.12679 0.62679 0.75357 1.00000
  Rh2 Rh 0.62679 0.87321 0.50000 1.00000
  Rh3 Rh 0.37321 0.12679 0.50000 1.00000
  Rh4 Rh 0.87321 0.37321 0.24643 1.00000
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