导航

HEAS Data Platform · 材料科学计算数据库

HoTlS2

Alexandria ALEX

Alex-ID: agm074904397 · 空间群: R-3m (#166)

基础信息

化学式
HoTlS2
Alex-ID
agm074904397
元素数
3
位点数
12
空间群
R-3m (#166)
晶系
trigonal
体积
314.53
ų
晶胞参数 a
4.0065
Å
晶胞参数 b
4.0065
Å
晶胞参数 c
22.7382
Å
α 角
84.99
°
β 角
95.01
°
γ 角
119.98
°

组成

元素组成(原子分数)
组成信息
化学式
HoTlS2
Ho
3.00 · 25.0%
Tl
3.00 · 25.0%
S
6.00 · 50.0%

能量与稳定性

凸包上方能量
0.0009
eV/atom
形成能
-1.8208
eV/atom
校正后总能量
-67.4490
eV
原始总能量
-63.4682
eV

电子结构

间接带隙
1.8270
eV
直接带隙
2.4615
eV
费米能级态密度
0.0000
总磁矩
0.0000
μB

其他信息

原型 ID

ABC2_8422_spg154

分解产物

HoTlS2

计算时间

2025-03-13 01:18:54

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: agm074904397).

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 agm074904397
data_agm074904397
_cell_length_a     4.00650
_cell_length_b     4.00650
_cell_length_c     22.73823
_cell_angle_alpha  84.99423
_cell_angle_beta   95.00577
_cell_angle_gamma  119.98482
_cell_volume       314.53369
_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 0.22062 0.77938 0.70241 1.00000
  Ho2 Ho 0.99647 0.00353 0.03526 1.00000
  Ho3 Ho 0.11061 0.88939 0.36888 1.00000
  Tl1 Tl 0.60718 0.39282 0.86887 1.00000
  Tl2 Tl 0.38583 0.61417 0.20206 1.00000
  Tl3 Tl 0.83239 0.16761 0.53559 1.00000
  S1 S 0.75534 0.24466 0.30327 1.00000
  S2 S 0.90880 0.09120 0.76801 1.00000
  S3 S 0.68480 0.31520 0.10085 1.00000
  S4 S 0.46563 0.53437 0.43451 1.00000
  S5 S 0.53230 0.46770 0.63683 1.00000
  S6 S 0.30800 0.69200 0.96970 1.00000
获取直接链接