导航

HEAS Data Platform · 材料科学计算数据库

HoCdP2Rh5

Alexandria ALEX

Alex-ID: agm005170551 · 空间群: P4/mmm (#123)

Alexandria Database API

基础信息

化学式
HoCdP2Rh5
Alex-ID
agm005170551
元素数
4
位点数
9
空间群
P4/mmm (#123)
晶系
tetragonal
体积
167.09
ų
晶胞参数 a
3.9914
Å
晶胞参数 b
3.9914
Å
晶胞参数 c
10.4881
Å
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
HoCdP2Rh5
Ho
1.00 · 11.1%
Cd
1.00 · 11.1%
P
2.00 · 22.2%
Rh
5.00 · 55.6%

能量与稳定性

凸包上方能量
0.2987
eV/atom
形成能
-0.4909
eV/atom
校正后总能量
-57.4970
eV
原始总能量
-57.4970
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0650
eV
费米能级态密度
5.4941
总磁矩
0.0000
μB

其他信息

原型 ID

ABC2D5_209_spg123

分解产物

Cd41Rh8 Ho6P13Rh20 Ho2PRh6 PRh2

计算时间

2023-01-17 20:56:52.065333

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: agm005170551).

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 agm005170551
data_agm005170551
_cell_length_a     3.99140
_cell_length_b     3.99140
_cell_length_c     10.48807
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       167.08810
_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
  Ho1 Ho 0.00000 0.00000 0.50000 1.00000
  Cd1 Cd 0.00000 0.00000 0.00000 1.00000
  P1 P 0.50000 0.50000 0.28522 1.00000
  P2 P 0.50000 0.50000 0.71478 1.00000
  Rh1 Rh 0.00000 0.50000 0.18519 1.00000
  Rh2 Rh 0.50000 0.00000 0.18519 1.00000
  Rh3 Rh 0.00000 0.50000 0.81481 1.00000
  Rh4 Rh 0.50000 0.00000 0.81481 1.00000
  Rh5 Rh 0.50000 0.50000 0.50000 1.00000
获取直接链接