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Th6InOs2

Alexandria ALEX

Alex-ID: agm005807637 · 空间群: Immm (#71)

基础信息

化学式
Th6InOs2
Alex-ID
agm005807637
元素数
3
位点数
18
空间群
Immm (#71)
晶系
orthorhombic
体积
505.75
ų
晶胞参数 a
8.7329
Å
晶胞参数 b
8.7329
Å
晶胞参数 c
8.7329
Å
α 角
101.78
°
β 角
112.57
°
γ 角
114.33
°

组成

元素组成(原子分数)
组成信息
化学式
Th6InOs2
Th
12.00 · 66.7%
In
2.00 · 11.1%
Os
4.00 · 22.2%

能量与稳定性

凸包上方能量
0.0931
eV/atom
形成能
-0.2120
eV/atom
校正后总能量
-143.3423
eV
原始总能量
-143.3423
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0009
eV
费米能级态密度
23.2347
总磁矩
-0.0001
μB

其他信息

原型 ID

AB2C6_712_spg71

分解产物

ThIn Th6In2Os Th7Os3

计算时间

2023-07-08 05:43:47.082958

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: agm005807637).

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 agm005807637
data_agm005807637
_cell_length_a     8.73289
_cell_length_b     8.73289
_cell_length_c     8.73289
_cell_angle_alpha  101.78111
_cell_angle_beta   112.57018
_cell_angle_gamma  114.33129
_cell_volume       505.75229
_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 0.52249 0.70678 0.81570 1.00000
  Th2 Th 0.47751 0.29322 0.18430 1.00000
  Th3 Th 0.10892 0.29322 0.81570 1.00000
  Th4 Th 0.89108 0.70678 0.18430 1.00000
  Th5 Th 0.79653 0.75834 0.55487 1.00000
  Th6 Th 0.20347 0.24166 0.44513 1.00000
  Th7 Th 0.20347 0.75834 0.96181 1.00000
  Th8 Th 0.79653 0.24166 0.03819 1.00000
  Th9 Th 0.69428 0.36307 0.66879 1.00000
  Th10 Th 0.30572 0.63693 0.33121 1.00000
  Th11 Th 0.30572 0.97452 0.66879 1.00000
  Th12 Th 0.69428 0.02548 0.33121 1.00000
  In1 In 0.00000 0.50000 0.50000 1.00000
  In2 In 0.00000 0.00000 0.00000 1.00000
  Os1 Os 0.50000 0.36577 0.86577 1.00000
  Os2 Os 0.50000 0.63423 0.13423 1.00000
  Os3 Os 0.66063 0.00000 0.66063 1.00000
  Os4 Os 0.33937 0.00000 0.33937 1.00000
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