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TiV2(HgS3)2

Alexandria ALEX

Alex-ID: agm004580449 · 空间群: C2/m (#12)

基础信息

化学式
TiV2(HgS3)2
Alex-ID
agm004580449
元素数
4
位点数
11
空间群
C2/m (#12)
晶系
monoclinic
体积
251.16
ų
晶胞参数 a
5.6399
Å
晶胞参数 b
5.6399
Å
晶胞参数 c
9.3603
Å
α 角
96.49
°
β 角
96.49
°
γ 角
120.00
°

组成

元素组成(原子分数)
组成信息
化学式
TiV2(HgS3)2
Ti
1.00 · 9.1%
V
2.00 · 18.2%
Hg
2.00 · 18.2%
S
6.00 · 54.5%

能量与稳定性

凸包上方能量
0.0477
eV/atom
形成能
-1.1496
eV/atom
校正后总能量
-64.2646
eV
原始总能量
-60.2838
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0023
eV
费米能级态密度
5.9455
总磁矩
1.5074
μB

其他信息

原型 ID

AB2C2D6_419_spg12

分解产物

V5S8 TiHgS2 Hg HgS

计算时间

2022-06-25 22:44:29.509533

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: agm004580449).

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 agm004580449
data_agm004580449
_cell_length_a     5.63986
_cell_length_b     5.63986
_cell_length_c     9.36031
_cell_angle_alpha  96.49327
_cell_angle_beta   96.49327
_cell_angle_gamma  120.00189
_cell_volume       251.15764
_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
  Ti1 Ti 0.00000 0.00000 0.50000 1.00000
  V1 V 0.33293 0.66707 0.50000 1.00000
  V2 V 0.66707 0.33293 0.50000 1.00000
  Hg1 Hg 0.83267 0.16733 0.00000 1.00000
  Hg2 Hg 0.16733 0.83267 0.00000 1.00000
  S1 S 0.72143 0.72143 0.66015 1.00000
  S2 S 0.06004 0.39896 0.66044 1.00000
  S3 S 0.27857 0.27857 0.33985 1.00000
  S4 S 0.39896 0.06004 0.66044 1.00000
  S5 S 0.93996 0.60104 0.33956 1.00000
  S6 S 0.60104 0.93996 0.33956 1.00000
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