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Th8FeTe4Os3

Alexandria ALEX

Alex-ID: agm004733332 · 空间群: R-3m (#166)

基础信息

化学式
Th8FeTe4Os3
Alex-ID
agm004733332
元素数
4
位点数
16
空间群
R-3m (#166)
晶系
trigonal
体积
462.53
ų
晶胞参数 a
8.3420
Å
晶胞参数 b
9.0608
Å
晶胞参数 c
8.3416
Å
α 角
117.40
°
β 角
120.00
°
γ 角
90.00
°

组成

元素组成(原子分数)
组成信息
化学式
Th8FeTe4Os3
Th
8.00 · 50.0%
Fe
1.00 · 6.3%
Te
4.00 · 25.0%
Os
3.00 · 18.8%

能量与稳定性

凸包上方能量
0.0165
eV/atom
形成能
-0.7724
eV/atom
校正后总能量
-126.4564
eV
原始总能量
-126.4564
eV

电子结构

间接带隙
0.0690
eV
直接带隙
0.1343
eV
费米能级态密度
5.8523
总磁矩
0.0000
μB

其他信息

原型 ID

AB3C4D8_70_spg166

分解产物

Th3Te2Os Th7Fe3 Th2Fe2Te Th2TeOs

计算时间

2022-07-05 09:08:37.584801

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: agm004733332).

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 agm004733332
data_agm004733332
_cell_length_a     8.34197
_cell_length_b     9.06079
_cell_length_c     8.34165
_cell_angle_alpha  117.40286
_cell_angle_beta   120.00127
_cell_angle_gamma  90.00000
_cell_volume       462.53037
_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 0.22862 0.69602 0.96730 1.00000
  Th2 Th 0.22869 0.69604 0.45737 1.00000
  Th3 Th 0.26694 0.30069 0.53389 1.00000
  Th4 Th 0.73868 0.69602 0.96730 1.00000
  Th5 Th 0.26132 0.30398 0.03270 1.00000
  Th6 Th 0.73306 0.69931 0.46611 1.00000
  Th7 Th 0.77131 0.30396 0.54263 1.00000
  Th8 Th 0.77138 0.30398 0.03270 1.00000
  Fe1 Fe 0.00000 0.50000 0.00000 1.00000
  Te1 Te 0.50000 0.00000 0.00000 1.00000
  Te2 Te 0.50000 0.00000 0.50000 1.00000
  Te3 Te 0.00000 0.00000 0.00000 1.00000
  Te4 Te 0.00000 0.00000 0.50000 1.00000
  Os1 Os 0.50000 0.50000 0.00000 1.00000
  Os2 Os 0.50000 0.50000 0.50000 1.00000
  Os3 Os 0.00000 0.50000 0.50000 1.00000
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