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HoTl2SnTe4

Alexandria ALEX

Alex-ID: agm004820191 · 空间群: P2/m (#10)

基础信息

化学式
HoTl2SnTe4
Alex-ID
agm004820191
元素数
4
位点数
8
空间群
P2/m (#10)
晶系
monoclinic
体积
276.26
ų
晶胞参数 a
4.3878
Å
晶胞参数 b
8.3819
Å
晶胞参数 c
7.8914
Å
α 角
72.15
°
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
HoTl2SnTe4
Ho
1.00 · 12.5%
Tl
2.00 · 25.0%
Sn
1.00 · 12.5%
Te
4.00 · 50.0%

能量与稳定性

凸包上方能量
0.0189
eV/atom
形成能
-0.6391
eV/atom
校正后总能量
-30.9931
eV
原始总能量
-30.9931
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
4.4642
总磁矩
0.0000
μB

其他信息

原型 ID

ABC2D4_343_spg10

分解产物

TlSn4Te5 Tl2SnTe3 HoTlTe2

计算时间

2022-07-20 21:51:13.207226

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: agm004820191).

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 agm004820191
data_agm004820191
_cell_length_a     4.38776
_cell_length_b     8.38192
_cell_length_c     7.89142
_cell_angle_alpha  72.15243
_cell_angle_beta   89.99974
_cell_angle_gamma  89.99969
_cell_volume       276.26209
_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 0.49999 0.50000 1.00000
  Tl1 Tl 0.00000 0.00000 1.00000 1.00000
  Tl2 Tl 0.50000 0.00000 0.50000 1.00000
  Sn1 Sn 0.50000 0.50000 1.00000 1.00000
  Te1 Te 0.00000 0.71700 0.75467 1.00000
  Te2 Te 1.00000 0.28300 0.24533 1.00000
  Te3 Te 0.50000 0.71458 0.26477 1.00000
  Te4 Te 0.50000 0.28542 0.73523 1.00000
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