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Pa4Ge3Os

Alexandria ALEX

Alex-ID: agm003553030 · 空间群: Pmm2 (#25)

基础信息

化学式
Pa4Ge3Os
Alex-ID
agm003553030
元素数
3
位点数
8
空间群
Pmm2 (#25)
晶系
orthorhombic
体积
180.32
ų
晶胞参数 a
4.0223
Å
晶胞参数 b
4.2144
Å
晶胞参数 c
10.6375
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
Pa4Ge3Os
Pa
4.00 · 50.0%
Ge
3.00 · 37.5%
Os
1.00 · 12.5%

能量与稳定性

凸包上方能量
0.0928
eV/atom
形成能
-0.4243
eV/atom
校正后总能量
-66.4713
eV
原始总能量
-66.4713
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0145
eV
费米能级态密度
12.9792
总磁矩
0.0010
μB

其他信息

原型 ID

AB3C4_77_spg25

分解产物

PaGeOs Pa5Ge4 PaOs

计算时间

2022-03-22 12:53:07.271595

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: agm003553030).

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 agm003553030
data_agm003553030
_cell_length_a     4.02234
_cell_length_b     4.21440
_cell_length_c     10.63750
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       180.32432
_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
  Pa1 Pa 0.50000 0.50000 0.35624 1.00000
  Pa2 Pa 0.00000 0.50000 0.86744 1.00000
  Pa3 Pa 0.00000 0.00000 0.13519 1.00000
  Pa4 Pa 0.50000 0.00000 0.63582 1.00000
  Ge1 Ge 0.00000 0.50000 0.59405 1.00000
  Ge2 Ge 0.00000 0.00000 0.40788 1.00000
  Ge3 Ge 0.50000 0.00000 0.91448 1.00000
  Os1 Os 0.50000 0.50000 0.08890 1.00000
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