TlV12(AsS3)4

Alexandria ALEX

Alex-ID: agm021056872 · 空间群: Cm (#8)

Alexandria Database API

基础信息

化学式

TlV12(AsS3)4

Alex-ID

agm021056872

元素数

位点数

空间群

Cm (#8)

晶系

monoclinic

体积

491.81

Å³

晶胞参数 a

9.8143

晶胞参数 b

9.8143

晶胞参数 c

9.2341

α 角

61.93

β 角

118.07

γ 角

140.31

组成

元素组成（原子分数）

组成信息

化学式

TlV12(AsS3)4

1.00 · 3.4%

12.00 · 41.4%

4.00 · 13.8%

12.00 · 41.4%

能量与稳定性

凸包上方能量

0.0137

eV/atom

形成能

-1.1104

eV/atom

校正后总能量

-212.1178

原始总能量

-204.1563

电子结构

间接带隙

0.0000

直接带隙

0.0000

费米能级态密度

14.2384

总磁矩

0.0001

μB

其他信息

原型 ID

AB4C12D12_0_spg8

分解产物

Tl(V3S4)3 VAs VAs2

计算时间

2024-12-30 03:54:22

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: agm021056872).

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 | 拖拽旋转 · 滚轮缩放 · 右键平移

原始 CIF 数据

# CIF generated by HEAS from Alexandria entry agm021056872
data_agm021056872
_cell_length_a     9.81432
_cell_length_b     9.81432
_cell_length_c     9.23414
_cell_angle_alpha  61.93235
_cell_angle_beta   118.06765
_cell_angle_gamma  140.31425
_cell_volume       491.81088
_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 0.37527 0.62473 0.75038 1.00000
  V1 V 0.63433 0.36567 0.38341 1.00000
  V2 V 0.13302 0.86698 0.37975 1.00000
  V3 V 0.43279 0.56721 0.23307 1.00000
  V4 V 0.93316 0.06684 0.23383 1.00000
  V5 V 0.56043 0.43957 0.63526 1.00000
  V6 V 0.05862 0.94138 0.63454 1.00000
  V7 V 0.36667 0.12931 0.12179 1.00000
  V8 V 0.87069 0.63333 0.12179 1.00000
  V9 V 0.56863 0.93279 0.26333 1.00000
  V10 V 0.06721 0.43137 0.26333 1.00000
  V11 V 0.44153 0.06258 0.86475 1.00000
  V12 V 0.93742 0.55847 0.86475 1.00000
  As1 As 0.20891 0.79109 0.08262 1.00000
  As2 As 0.70840 0.29160 0.08381 1.00000
  As3 As 0.79209 0.70788 0.41671 1.00000
  As4 As 0.29212 0.20791 0.41671 1.00000
  S1 S 0.02389 0.97611 0.10300 1.00000
  S2 S 0.52571 0.47429 0.10733 1.00000
  S3 S 0.90334 0.09666 0.45179 1.00000
  S4 S 0.40375 0.59625 0.45026 1.00000
  S5 S 0.19665 0.80335 0.69314 1.00000
  S6 S 0.69893 0.30107 0.69417 1.00000
  S7 S 0.97801 0.52174 0.39903 1.00000
  S8 S 0.47826 0.02199 0.39903 1.00000
  S9 S 0.09593 0.40160 0.04461 1.00000
  S10 S 0.59840 0.90407 0.04461 1.00000
  S11 S 0.80125 0.69957 0.80636 1.00000
  S12 S 0.30043 0.19875 0.80636 1.00000

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