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Th6Te3Os2S

Alexandria ALEX

Alex-ID: agm033709609 · 空间群: C2/m (#12)

基础信息

化学式
Th6Te3Os2S
Alex-ID
agm033709609
元素数
4
位点数
12
空间群
C2/m (#12)
晶系
monoclinic
体积
348.81
ų
晶胞参数 a
9.9001
Å
晶胞参数 b
9.9001
Å
晶胞参数 c
9.0775
Å
α 角
73.17
°
β 角
106.83
°
γ 角
155.77
°

组成

元素组成(原子分数)
组成信息
化学式
Th6Te3Os2S
Th
6.00 · 50.0%
Te
3.00 · 25.0%
Os
2.00 · 16.7%
S
1.00 · 8.3%

能量与稳定性

凸包上方能量
0.0239
eV/atom
形成能
-1.0872
eV/atom
校正后总能量
-93.5931
eV
原始总能量
-92.9297
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0186
eV
费米能级态密度
9.3786
总磁矩
0.0000
μB

其他信息

原型 ID

AB2C3D6_125_spg2

分解产物

Th3Te2Os ThS Th2TeOs

计算时间

2025-02-13 10:32:01

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: agm033709609).

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 agm033709609
data_agm033709609
_cell_length_a     9.90006
_cell_length_b     9.90006
_cell_length_c     9.07754
_cell_angle_alpha  73.16809
_cell_angle_beta   106.83191
_cell_angle_gamma  155.76552
_cell_volume       348.81324
_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 0.33722 0.66278 0.88411 1.00000
  Th2 Th 0.67767 0.32233 0.54980 1.00000
  Th3 Th 0.66278 0.33722 0.11589 1.00000
  Th4 Th 0.01235 0.98765 0.23265 1.00000
  Th5 Th 0.98765 0.01235 0.76735 1.00000
  Th6 Th 0.32233 0.67767 0.45020 1.00000
  Te1 Te 0.50000 0.50000 0.50000 1.00000
  Te2 Te 0.83817 0.16183 0.16738 1.00000
  Te3 Te 0.16183 0.83817 0.83262 1.00000
  Os1 Os 0.83449 0.16551 0.67198 1.00000
  Os2 Os 0.16551 0.83449 0.32802 1.00000
  S1 S 0.50000 0.50000 0.00000 1.00000
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