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Ho3TeS2

Alexandria ALEX

Alex-ID: agm005803940 · 空间群: Cmcm (#63)

基础信息

化学式
Ho3TeS2
Alex-ID
agm005803940
元素数
3
位点数
12
空间群
Cmcm (#63)
晶系
orthorhombic
体积
298.68
ų
晶胞参数 a
4.0564
Å
晶胞参数 b
7.1754
Å
晶胞参数 c
10.6979
Å
α 角
90.00
°
β 角
90.00
°
γ 角
106.42
°

组成

元素组成(原子分数)
组成信息
化学式
Ho3TeS2
Ho
6.00 · 50.0%
Te
2.00 · 16.7%
S
4.00 · 33.3%

能量与稳定性

凸包上方能量
0.2859
eV/atom
形成能
-1.7081
eV/atom
校正后总能量
-70.7615
eV
原始总能量
-68.1076
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0205
eV
费米能级态密度
7.4042
总磁矩
0.0000
μB

其他信息

原型 ID

AB2C3_1005_spg63

分解产物

Ho2TeS HoS

计算时间

2023-08-25 03:37:04.715192

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: agm005803940).

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 agm005803940
data_agm005803940
_cell_length_a     4.05642
_cell_length_b     7.17545
_cell_length_c     10.69788
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  106.41902
_cell_volume       298.68153
_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 0.64497 0.28994 0.04290 1.00000
  Ho2 Ho 0.07206 0.14412 0.75000 1.00000
  Ho3 Ho 0.64497 0.28994 0.45710 1.00000
  Ho4 Ho 0.92794 0.85588 0.25000 1.00000
  Ho5 Ho 0.35503 0.71006 0.95710 1.00000
  Ho6 Ho 0.35503 0.71006 0.54290 1.00000
  Te1 Te 0.25974 0.51947 0.25000 1.00000
  Te2 Te 0.74026 0.48053 0.75000 1.00000
  S1 S 0.00000 0.00000 0.00000 1.00000
  S2 S 0.00000 0.00000 0.50000 1.00000
  S3 S 0.54734 0.09469 0.25000 1.00000
  S4 S 0.45266 0.90531 0.75000 1.00000
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