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Pm6GaOs2

Alexandria ALEX

Alex-ID: agm005804334 · 空间群: Immm (#71)

基础信息

化学式
Pm6GaOs2
Alex-ID
agm005804334
元素数
3
位点数
18
空间群
Immm (#71)
晶系
orthorhombic
体积
494.36
ų
晶胞参数 a
8.6402
Å
晶胞参数 b
8.6402
Å
晶胞参数 c
8.6402
Å
α 角
105.09
°
β 角
111.35
°
γ 角
112.06
°

组成

元素组成(原子分数)
组成信息
化学式
Pm6GaOs2
Pm
12.00 · 66.7%
Ga
2.00 · 11.1%
Os
4.00 · 22.2%

能量与稳定性

凸包上方能量
0.0315
eV/atom
形成能
-0.2187
eV/atom
校正后总能量
-111.9214
eV
原始总能量
-111.9214
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0122
eV
费米能级态密度
16.3206
总磁矩
0.0000
μB

其他信息

原型 ID

AB2C6_712_spg71

分解产物

Pm5Os2 PmGa

计算时间

2023-07-07 06:07:43.273117

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: agm005804334).

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 agm005804334
data_agm005804334
_cell_length_a     8.64022
_cell_length_b     8.64022
_cell_length_c     8.64022
_cell_angle_alpha  105.08812
_cell_angle_beta   111.35341
_cell_angle_gamma  112.05992
_cell_volume       494.36083
_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 0.54473 0.72571 0.81902 1.00000
  Pm2 Pm 0.45527 0.27429 0.18098 1.00000
  Pm3 Pm 0.09332 0.27429 0.81902 1.00000
  Pm4 Pm 0.90668 0.72571 0.18098 1.00000
  Pm5 Pm 0.80124 0.75644 0.55768 1.00000
  Pm6 Pm 0.19876 0.24356 0.44232 1.00000
  Pm7 Pm 0.19876 0.75644 0.95520 1.00000
  Pm8 Pm 0.80124 0.24356 0.04480 1.00000
  Pm9 Pm 0.68743 0.35719 0.66976 1.00000
  Pm10 Pm 0.31257 0.64281 0.33024 1.00000
  Pm11 Pm 0.31257 0.98233 0.66976 1.00000
  Pm12 Pm 0.68743 0.01767 0.33024 1.00000
  Ga1 Ga 0.00000 0.50000 0.50000 1.00000
  Ga2 Ga 0.00000 0.00000 0.00000 1.00000
  Os1 Os 0.50000 0.38186 0.88186 1.00000
  Os2 Os 0.50000 0.61814 0.11814 1.00000
  Os3 Os 0.67475 1.00000 0.67475 1.00000
  Os4 Os 0.32525 0.00000 0.32525 1.00000
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