CaScP2Rh5

Alexandria ALEX

Alex-ID: agm005172602 · 空间群: P4/mmm (#123)

Alexandria Database API

基础信息

化学式

CaScP2Rh5

Alex-ID

agm005172602

元素数

位点数

空间群

P4/mmm (#123)

晶系

tetragonal

体积

167.22

Å³

晶胞参数 a

4.0993

晶胞参数 b

4.0993

晶胞参数 c

9.9507

α 角

90.00

β 角

90.00

γ 角

90.00

组成

元素组成（原子分数）

组成信息

化学式

CaScP2Rh5

1.00 · 11.1%

2.00 · 22.2%

5.00 · 55.6%

能量与稳定性

凸包上方能量

0.2551

eV/atom

形成能

-0.6492

eV/atom

校正后总能量

-61.7534

原始总能量

-61.7534

电子结构

间接带隙

0.0000

直接带隙

0.0000

费米能级态密度

5.3088

总磁矩

0.0000

μB

其他信息

原型 ID

ABC2D5_209_spg123

分解产物

Ca10P19Rh28 Sc2PRh6 CaRh2 ScRh

计算时间

2023-01-17 20:29:50.039400

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: agm005172602).

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 agm005172602
data_agm005172602
_cell_length_a     4.09934
_cell_length_b     4.09934
_cell_length_c     9.95068
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       167.21744
_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 0.50000 1.00000
  Sc1 Sc 0.00000 0.00000 0.00000 1.00000
  P1 P 0.50000 0.50000 0.27459 1.00000
  P2 P 0.50000 0.50000 0.72541 1.00000
  Rh1 Rh 0.00000 0.50000 0.17664 1.00000
  Rh2 Rh 0.50000 0.00000 0.17664 1.00000
  Rh3 Rh 0.00000 0.50000 0.82336 1.00000
  Rh4 Rh 0.50000 0.00000 0.82336 1.00000
  Rh5 Rh 0.50000 0.50000 0.50000 1.00000

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