Ca2HoP3Rh7

Alexandria ALEX

Alex-ID: agm020087378 · 空间群: I-4m2 (#119)

Alexandria Database API

基础信息

化学式

Ca2HoP3Rh7

Alex-ID

agm020087378

元素数

位点数

空间群

I-4m2 (#119)

晶系

tetragonal

体积

219.72

Å³

晶胞参数 a

4.0655

晶胞参数 b

4.0655

晶胞参数 c

13.5992

α 角

81.43

β 角

98.57

γ 角

90.00

组成

元素组成（原子分数）

组成信息

化学式

Ca2HoP3Rh7

2.00 · 15.4%

1.00 · 7.7%

3.00 · 23.1%

7.00 · 53.8%

能量与稳定性

凸包上方能量

0.0235

eV/atom

形成能

-0.8823

eV/atom

校正后总能量

-87.7425

原始总能量

-87.7424

电子结构

间接带隙

0.0000

直接带隙

0.0000

费米能级态密度

6.3192

总磁矩

0.0000

μB

其他信息

原型 ID

AB2C3D7_53_spg22

分解产物

Ca3P2Rh3 Ca10P19Rh28 Ho2PRh6 CaRh2

计算时间

2025-03-02 01:13:53

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: agm020087378).

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 agm020087378
data_agm020087378
_cell_length_a     4.06551
_cell_length_b     4.06551
_cell_length_c     13.59923
_cell_angle_alpha  81.42527
_cell_angle_beta   98.57473
_cell_angle_gamma  90.00166
_cell_volume       219.72007
_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 0.66365 0.33627 0.32889 1.00000
  Ca2 Ca 0.33627 0.66365 0.67111 1.00000
  Ho1 Ho 0.50008 0.50008 0.00000 1.00000
  P1 P 0.87824 0.12176 0.75521 1.00000
  P2 P 0.12176 0.87824 0.24479 1.00000
  P3 P 0.74906 0.74906 0.50000 1.00000
  Rh1 Rh 0.92139 0.57862 0.84150 1.00000
  Rh2 Rh 0.42169 0.07824 0.84224 1.00000
  Rh3 Rh 0.07824 0.42169 0.15776 1.00000
  Rh4 Rh 0.57862 0.92139 0.15850 1.00000
  Rh5 Rh 0.78974 0.21124 0.57583 1.00000
  Rh6 Rh 0.21124 0.78974 0.42417 1.00000
  Rh7 Rh 0.00018 0.00018 0.00000 1.00000

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