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HoTaS4

Alexandria ALEX

Alex-ID: agm003745189 · 空间群: P2_1/c (#14)

基础信息

化学式
HoTaS4
Alex-ID
agm003745189
元素数
3
位点数
12
空间群
P2_1/c (#14)
晶系
monoclinic
体积
277.08
ų
晶胞参数 a
6.3229
Å
晶胞参数 b
6.8170
Å
晶胞参数 c
6.9796
Å
α 角
112.93
°
β 角
90.00
°
γ 角
90.00
°

组成

元素组成(原子分数)
组成信息
化学式
HoTaS4
Ho
2.00 · 16.7%
Ta
2.00 · 16.7%
S
8.00 · 66.7%

能量与稳定性

凸包上方能量
0.1278
eV/atom
形成能
-1.7171
eV/atom
校正后总能量
-86.4872
eV
原始总能量
-81.1795
eV

电子结构

间接带隙
0.4140
eV
直接带隙
0.4140
eV
费米能级态密度
0.0041
总磁矩
0.0000
μB

其他信息

原型 ID

ABC4_714_spg14

分解产物

TaS2 TaS3 Ho2S3

计算时间

2022-04-19 04:57:37.597362

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: agm003745189).

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 agm003745189
data_agm003745189
_cell_length_a     6.32288
_cell_length_b     6.81701
_cell_length_c     6.97955
_cell_angle_alpha  112.92598
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       277.07694
_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
  Ho1 Ho 0.00000 0.50000 0.50000 1.00000
  Ho2 Ho 0.50000 0.00000 0.50000 1.00000
  Ta1 Ta 0.50000 0.50000 0.00000 1.00000
  Ta2 Ta 0.00000 0.00000 0.00000 1.00000
  S1 S 0.32378 0.84587 0.11086 1.00000
  S2 S 0.17622 0.34587 0.11086 1.00000
  S3 S 0.64417 0.60092 0.34201 1.00000
  S4 S 0.14417 0.89908 0.65799 1.00000
  S5 S 0.85583 0.10092 0.34201 1.00000
  S6 S 0.35583 0.39908 0.65799 1.00000
  S7 S 0.82378 0.65413 0.88914 1.00000
  S8 S 0.67622 0.15413 0.88914 1.00000
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