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TlV3(CrS4)2

Alexandria ALEX

Alex-ID: agm005284982 · 空间群: C2/m (#12)

基础信息

化学式
TlV3(CrS4)2
Alex-ID
agm005284982
元素数
4
位点数
14
空间群
C2/m (#12)
晶系
monoclinic
体积
244.86
ų
晶胞参数 a
8.7413
Å
晶胞参数 b
8.7413
Å
晶胞参数 c
8.7878
Å
α 角
77.54
°
β 角
77.54
°
γ 角
21.95
°

组成

元素组成(原子分数)
组成信息
化学式
TlV3(CrS4)2
Tl
1.00 · 7.1%
V
3.00 · 21.4%
Cr
2.00 · 14.3%
S
8.00 · 57.1%

能量与稳定性

凸包上方能量
0.0301
eV/atom
形成能
-1.1922
eV/atom
校正后总能量
-98.6795
eV
原始总能量
-93.3718
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0013
eV
费米能级态密度
5.0914
总磁矩
6.5400
μB

其他信息

原型 ID

AB2C3D8_103_spg8

分解产物

Tl2S V2S3 TlCr3S5

计算时间

2023-05-06 21:29:41.139287

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: agm005284982).

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 agm005284982
data_agm005284982
_cell_length_a     8.74134
_cell_length_b     8.74134
_cell_length_c     8.78777
_cell_angle_alpha  77.54491
_cell_angle_beta   77.54491
_cell_angle_gamma  21.94982
_cell_volume       244.86410
_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
  Tl1 Tl 0.00000 0.00000 0.00000 1.00000
  V1 V 0.14459 0.14459 0.51077 1.00000
  V2 V 0.85541 0.85541 0.48923 1.00000
  V3 V 0.50000 0.50000 0.50000 1.00000
  Cr1 Cr 0.20482 0.20482 0.16979 1.00000
  Cr2 Cr 0.79518 0.79518 0.83021 1.00000
  S1 S 0.07030 0.07030 0.32661 1.00000
  S2 S 0.33065 0.33065 0.99156 1.00000
  S3 S 0.26214 0.26214 0.64696 1.00000
  S4 S 0.41377 0.41377 0.31827 1.00000
  S5 S 0.58623 0.58623 0.68173 1.00000
  S6 S 0.92970 0.92970 0.67339 1.00000
  S7 S 0.73786 0.73786 0.35304 1.00000
  S8 S 0.66935 0.66935 0.00844 1.00000
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