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Th5(AlS)2

Alexandria ALEX

Alex-ID: agm009596371 · 空间群: Cmce (#64)

基础信息

化学式
Th5(AlS)2
Alex-ID
agm009596371
元素数
3
位点数
18
空间群
Cmce (#64)
晶系
orthorhombic
体积
460.99
ų
晶胞参数 a
8.4628
Å
晶胞参数 b
8.4628
Å
晶胞参数 c
7.8243
Å
α 角
90.00
°
β 角
90.00
°
γ 角
124.65
°

组成

元素组成(原子分数)
组成信息
化学式
Th5(AlS)2
Th
10.00 · 55.6%
Al
4.00 · 22.2%
S
4.00 · 22.2%

能量与稳定性

凸包上方能量
0.1470
eV/atom
形成能
-0.9684
eV/atom
校正后总能量
-123.1471
eV
原始总能量
-120.4933
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0144
eV
费米能级态密度
16.6720
总磁矩
-0.0001
μB

其他信息

原型 ID

A2B2C5_1014_spg15

分解产物

Th2Al ThAl2 ThS

计算时间

2024-03-02 21:54:46.751979

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: agm009596371).

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 agm009596371
data_agm009596371
_cell_length_a     8.46280
_cell_length_b     8.46280
_cell_length_c     7.82434
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  124.64979
_cell_volume       460.98577
_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 0.00000 0.00000 0.00000 1.00000
  Th2 Th 0.50000 0.50000 0.50000 1.00000
  Th3 Th 0.81987 0.52724 0.16116 1.00000
  Th4 Th 0.47276 0.18013 0.83884 1.00000
  Th5 Th 0.97276 0.68013 0.66116 1.00000
  Th6 Th 0.31987 0.02724 0.33884 1.00000
  Th7 Th 0.18013 0.47276 0.83884 1.00000
  Th8 Th 0.52724 0.81987 0.16116 1.00000
  Th9 Th 0.02724 0.31987 0.33884 1.00000
  Th10 Th 0.68013 0.97276 0.66116 1.00000
  Al1 Al 0.87820 0.87820 0.37771 1.00000
  Al2 Al 0.12180 0.12180 0.62229 1.00000
  Al3 Al 0.62180 0.62180 0.87771 1.00000
  Al4 Al 0.37820 0.37820 0.12229 1.00000
  S1 S 0.19381 0.80619 0.00000 1.00000
  S2 S 0.69381 0.30619 0.50000 1.00000
  S3 S 0.80619 0.19381 0.00000 1.00000
  S4 S 0.30619 0.69381 0.50000 1.00000
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