导航

HEAS Data Platform · 材料科学计算数据库

Pm4SbOs

Alexandria ALEX

Alex-ID: agm003754653 · 空间群: C2/c (#15)

基础信息

化学式
Pm4SbOs
Alex-ID
agm003754653
元素数
3
位点数
12
空间群
C2/c (#15)
晶系
monoclinic
体积
358.28
ų
晶胞参数 a
6.3144
Å
晶胞参数 b
8.6231
Å
晶胞参数 c
8.2427
Å
α 角
114.26
°
β 角
103.29
°
γ 角
107.03
°

组成

元素组成(原子分数)
组成信息
化学式
Pm4SbOs
Pm
8.00 · 66.7%
Sb
2.00 · 16.7%
Os
2.00 · 16.7%

能量与稳定性

凸包上方能量
0.0393
eV/atom
形成能
-0.4762
eV/atom
校正后总能量
-74.4241
eV
原始总能量
-74.4241
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0303
eV
费米能级态密度
9.8394
总磁矩
0.0000
μB

其他信息

原型 ID

ABC4_1218_spg15

分解产物

Pm5Sb3 Pm5Os2 Pm5Sb2Os

计算时间

2022-04-18 23:05:46.575525

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: agm003754653).

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 agm003754653
data_agm003754653
_cell_length_a     6.31440
_cell_length_b     8.62310
_cell_length_c     8.24268
_cell_angle_alpha  114.26313
_cell_angle_beta   103.28986
_cell_angle_gamma  107.02523
_cell_volume       358.27721
_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 0.05237 0.21296 0.86184 1.00000
  Pm2 Pm 0.78698 0.71777 0.65798 1.00000
  Pm3 Pm 0.30947 0.64889 0.86184 1.00000
  Pm4 Pm 0.37100 0.94021 0.65798 1.00000
  Pm5 Pm 0.62900 0.05979 0.34202 1.00000
  Pm6 Pm 0.69053 0.35111 0.13816 1.00000
  Pm7 Pm 0.21302 0.28223 0.34202 1.00000
  Pm8 Pm 0.94763 0.78704 0.13816 1.00000
  Sb1 Sb 0.37721 0.62721 0.25442 1.00000
  Sb2 Sb 0.62279 0.37279 0.74558 1.00000
  Os1 Os 0.25027 0.00027 0.00053 1.00000
  Os2 Os 0.74973 0.99973 0.99947 1.00000
获取直接链接