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Th4As2OsS

Alexandria ALEX

Alex-ID: agm004828186 · 空间群: P2/m (#10)

Alexandria Database API

基础信息

化学式
Th4As2OsS
Alex-ID
agm004828186
元素数
4
位点数
8
空间群
P2/m (#10)
晶系
monoclinic
体积
209.48
ų
晶胞参数 a
4.1458
Å
晶胞参数 b
7.2693
Å
晶胞参数 c
7.3704
Å
α 角
109.43
°
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
Th4As2OsS
Th
4.00 · 50.0%
As
2.00 · 25.0%
Os
1.00 · 12.5%
S
1.00 · 12.5%

能量与稳定性

凸包上方能量
0.0212
eV/atom
形成能
-1.2963
eV/atom
校正后总能量
-64.7164
eV
原始总能量
-64.0529
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0585
eV
费米能级态密度
5.4947
总磁矩
0.0000
μB

其他信息

原型 ID

ABC2D4_343_spg10

分解产物

Th4As3S Th5Os3 ThOs2 Th5OsS4

计算时间

2023-01-31 05:34:49.284095

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: agm004828186).

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 agm004828186
data_agm004828186
_cell_length_a     4.14584
_cell_length_b     7.26933
_cell_length_c     7.37042
_cell_angle_alpha  109.42536
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       209.48171
_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
  Th1 Th 0.50000 0.25092 0.23989 1.00000
  Th2 Th 0.50000 0.74908 0.76011 1.00000
  Th3 Th 0.00000 0.26712 0.76906 1.00000
  Th4 Th 0.00000 0.73288 0.23094 1.00000
  As1 As 0.50000 0.00000 0.50000 1.00000
  As2 As 0.00000 0.50000 0.50000 1.00000
  Os1 Os 0.50000 0.50000 0.00000 1.00000
  S1 S 0.00000 0.00000 0.00000 1.00000
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