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Pm4Cd3Os

Alexandria ALEX

Alex-ID: agm005986299 · 空间群: P4/mmm (#123)

基础信息

化学式
Pm4Cd3Os
Alex-ID
agm005986299
元素数
3
位点数
8
空间群
P4/mmm (#123)
晶系
tetragonal
体积
211.26
ų
晶胞参数 a
3.5723
Å
晶胞参数 b
3.5723
Å
晶胞参数 c
16.5550
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
Pm4Cd3Os
Cd
3.00 · 37.5%
Os
1.00 · 12.5%
Pm
4.00 · 50.0%

能量与稳定性

凸包上方能量
0.0460
eV/atom
形成能
-0.2322
eV/atom
校正后总能量
-34.8607
eV
原始总能量
-34.8607
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0263
eV
费米能级态密度
7.0911
总磁矩
0.5129
μB

其他信息

原型 ID

AB3C4_38_spg123

分解产物

Pm6Cd5Os Pm4CdOs PmOs2

计算时间

2023-09-19 23:24:29.304082

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: agm005986299).

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 agm005986299
data_agm005986299
_cell_length_a     3.57229
_cell_length_b     3.57229
_cell_length_c     16.55497
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       211.26196
_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
  Cd1 Cd 0.50000 0.50000 0.24231 1.00000
  Cd2 Cd 0.50000 0.50000 0.50000 1.00000
  Cd3 Cd 0.50000 0.50000 0.75769 1.00000
  Os1 Os 0.50000 0.50000 0.00000 1.00000
  Pm1 Pm 0.00000 0.00000 0.89783 1.00000
  Pm2 Pm 0.00000 0.00000 0.10217 1.00000
  Pm3 Pm 0.00000 0.00000 0.36884 1.00000
  Pm4 Pm 0.00000 0.00000 0.63116 1.00000
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