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Th5BeS4

Alexandria ALEX

Alex-ID: agm006131925 · 空间群: I4/m (#87)

基础信息

化学式
Th5BeS4
Alex-ID
agm006131925
元素数
3
位点数
10
空间群
I4/m (#87)
晶系
tetragonal
体积
238.47
ų
晶胞参数 a
5.7103
Å
晶胞参数 b
7.0649
Å
晶胞参数 c
7.0649
Å
α 角
80.60
°
β 角
66.16
°
γ 角
66.16
°

组成

元素组成(原子分数)
组成信息
化学式
Th5BeS4
Th
5.00 · 50.0%
Be
1.00 · 10.0%
S
4.00 · 40.0%

能量与稳定性

凸包上方能量
0.0523
eV/atom
形成能
-1.7008
eV/atom
校正后总能量
-74.3557
eV
原始总能量
-71.7019
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0000
eV
费米能级态密度
6.1878
总磁矩
0.0000
μB

其他信息

原型 ID

AB4C5_3_spg79

分解产物

ThBe13 Th ThS

计算时间

2023-10-10 17:52:45

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: agm006131925).

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 agm006131925
data_agm006131925
_cell_length_a     5.71030
_cell_length_b     7.06492
_cell_length_c     7.06492
_cell_angle_alpha  80.60027
_cell_angle_beta   66.16336
_cell_angle_gamma  66.16337
_cell_volume       238.46897
_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 0.90065 0.39749 0.80324 1.00000
  Th2 Th 0.29814 0.80324 0.60251 1.00000
  Th3 Th 0.70389 0.19676 0.39749 1.00000
  Th4 Th 0.10138 0.60251 0.19676 1.00000
  Th5 Th 0.50117 0.00000 1.00000 1.00000
  Be1 Be 0.00123 0.00000 1.00000 1.00000
  S1 S 0.40005 0.40129 0.80053 1.00000
  S2 S 0.80134 0.80053 0.59871 1.00000
  S3 S 0.20058 0.19947 0.40129 1.00000
  S4 S 0.60187 0.59871 0.19947 1.00000
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