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CePmSb2Rh5

Alexandria ALEX

Alex-ID: agm005149003 · 空间群: P4/mmm (#123)

Alexandria Database API

基础信息

化学式
CePmSb2Rh5
Alex-ID
agm005149003
元素数
4
位点数
9
空间群
P4/mmm (#123)
晶系
tetragonal
体积
200.68
ų
晶胞参数 a
4.0394
Å
晶胞参数 b
4.0394
Å
晶胞参数 c
12.2994
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
CePmSb2Rh5
Ce
1.00 · 11.1%
Pm
1.00 · 11.1%
Sb
2.00 · 22.2%
Rh
5.00 · 55.6%

能量与稳定性

凸包上方能量
0.4070
eV/atom
形成能
-0.3611
eV/atom
校正后总能量
-58.9367
eV
原始总能量
-58.9367
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
8.2734
总磁矩
0.0000
μB

其他信息

原型 ID

ABC2D5_212_spg123

分解产物

PmSb2Rh3 Pm3Sb4Rh7 Ce2SbRh5

计算时间

2023-01-19 13:54:14.782212

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: agm005149003).

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 agm005149003
data_agm005149003
_cell_length_a     4.03939
_cell_length_b     4.03939
_cell_length_c     12.29936
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       200.68437
_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
  Ce1 Ce 0.00000 0.00000 0.00000 1.00000
  Pm1 Pm 0.50000 0.50000 0.50000 1.00000
  Sb1 Sb 0.00000 0.00000 0.70892 1.00000
  Sb2 Sb 0.00000 0.00000 0.29108 1.00000
  Rh1 Rh 0.00000 0.00000 0.50000 1.00000
  Rh2 Rh 0.00000 0.50000 0.84386 1.00000
  Rh3 Rh 0.50000 0.00000 0.15614 1.00000
  Rh4 Rh 0.00000 0.50000 0.15614 1.00000
  Rh5 Rh 0.50000 0.00000 0.84386 1.00000
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