CaAlSi2Rh

Alexandria ALEX

Alex-ID: agm005019583 · 空间群: I-4m2 (#119)

Alexandria Database API

基础信息

化学式

CaAlSi2Rh

Alex-ID

agm005019583

元素数

位点数

空间群

I-4m2 (#119)

晶系

tetragonal

体积

85.83

Å³

晶胞参数 a

4.0078

晶胞参数 b

4.0078

晶胞参数 c

6.0485

α 角

109.35

β 角

109.35

γ 角

90.00

组成

元素组成（原子分数）

组成信息

化学式

CaAlSi2Rh

1.00 · 20.0%

2.00 · 40.0%

1.00 · 20.0%

能量与稳定性

凸包上方能量

0.0000

eV/atom

形成能

-0.6777

eV/atom

校正后总能量

-27.3330

原始总能量

-27.3330

电子结构

间接带隙

0.0000

直接带隙

0.2320

费米能级态密度

1.9021

总磁矩

0.0000

μB

其他信息

原型 ID

ABCD2_1563_spg119

分解产物

CaAlSi2Rh

计算时间

2022-07-03 21:18:56.280937

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: agm005019583).

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 | 拖拽旋转 · 滚轮缩放 · 右键平移

原始 CIF 数据

# CIF generated by HEAS from Alexandria entry agm005019583
data_agm005019583
_cell_length_a     4.00778
_cell_length_b     4.00778
_cell_length_c     6.04853
_cell_angle_alpha  109.34779
_cell_angle_beta   109.34779
_cell_angle_gamma  90.00000
_cell_volume       85.82973
_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
  Al1 Al 0.75000 0.25000 0.50000 1.00000
  Si1 Si 0.61181 0.61181 0.22363 1.00000
  Si2 Si 0.38819 0.38819 0.77637 1.00000
  Rh1 Rh 0.25000 0.75000 0.50000 1.00000

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