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PmHo2TmCd4

Alexandria ALEX

Alex-ID: agm032208264 · 空间群: R-3m (#166)

基础信息

化学式
PmHo2TmCd4
Alex-ID
agm032208264
元素数
4
位点数
8
空间群
R-3m (#166)
晶系
trigonal
体积
210.80
ų
晶胞参数 a
9.1767
Å
晶胞参数 b
9.1767
Å
晶胞参数 c
9.1767
Å
α 角
33.60
°
β 角
33.60
°
γ 角
33.60
°

组成

元素组成(原子分数)
组成信息
化学式
PmHo2TmCd4
Pm
1.00 · 12.5%
Ho
2.00 · 25.0%
Tm
1.00 · 12.5%
Cd
4.00 · 50.0%

能量与稳定性

凸包上方能量
0.0129
eV/atom
形成能
-0.3009
eV/atom
校正后总能量
-24.4803
eV
原始总能量
-24.4803
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0007
eV
费米能级态密度
10.7431
总磁矩
0.0666
μB

其他信息

原型 ID

ABC2D4_43_spg5

分解产物

Ho5TmCd6 HoTmCd2 PmCd

计算时间

2025-01-22 08:35:12

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: agm032208264).

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 agm032208264
data_agm032208264
_cell_length_a     9.17672
_cell_length_b     9.17672
_cell_length_c     9.17672
_cell_angle_alpha  33.59856
_cell_angle_beta   33.59856
_cell_angle_gamma  33.59856
_cell_volume       210.79846
_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
  Pm1 Pm 0.00000 0.00000 0.00000 1.00000
  Ho1 Ho 0.24854 0.24854 0.24854 1.00000
  Ho2 Ho 0.75146 0.75146 0.75146 1.00000
  Tm1 Tm 0.50000 0.50000 0.50000 1.00000
  Cd1 Cd 0.62341 0.62341 0.62341 1.00000
  Cd2 Cd 0.12606 0.12606 0.12606 1.00000
  Cd3 Cd 0.87394 0.87394 0.87394 1.00000
  Cd4 Cd 0.37659 0.37659 0.37659 1.00000
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