TiV3S20

Alexandria ALEX

Alex-ID: agm008242599 · 空间群: Amm2 (#38)

Alexandria Database API

基础信息

化学式

TiV3S20

Alex-ID

agm008242599

元素数

位点数

空间群

Amm2 (#38)

晶系

orthorhombic

体积

532.03

Å³

晶胞参数 a

7.2683

晶胞参数 b

7.2683

晶胞参数 c

22.3863

α 角

90.00

β 角

90.00

γ 角

153.26

组成

元素组成（原子分数）

组成信息

化学式

TiV3S20

1.00 · 4.2%

3.00 · 12.5%

20.00 · 83.3%

能量与稳定性

凸包上方能量

0.0947

eV/atom

形成能

-0.9336

eV/atom

校正后总能量

-140.2050

原始总能量

-126.9358

电子结构

间接带隙

0.0414

直接带隙

0.3742

费米能级态密度

5.9393

总磁矩

2.8699

μB

其他信息

原型 ID

AB3C20_1_spg38

分解产物

V2S9 Ti2S9 TiS11

计算时间

2024-05-05 20:37:40.167061

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: agm008242599).

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 agm008242599
data_agm008242599
_cell_length_a     7.26833
_cell_length_b     7.26833
_cell_length_c     22.38629
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  153.26462
_cell_volume       532.03313
_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 0.68231 0.31769 0.50000 1.00000
  V1 V 0.69193 0.30807 0.00000 1.00000
  V2 V 0.31238 0.68762 0.24905 1.00000
  V3 V 0.31238 0.68762 0.75095 1.00000
  S1 S 0.07573 0.92427 0.45409 1.00000
  S2 S 0.08750 0.91250 0.95492 1.00000
  S3 S 0.91529 0.08471 0.29520 1.00000
  S4 S 0.91789 0.08211 0.79502 1.00000
  S5 S 0.07573 0.92427 0.54591 1.00000
  S6 S 0.08750 0.91250 0.04508 1.00000
  S7 S 0.91789 0.08211 0.20498 1.00000
  S8 S 0.91529 0.08471 0.70480 1.00000
  S9 S 0.68963 0.31037 0.24776 1.00000
  S10 S 0.68963 0.31037 0.75224 1.00000
  S11 S 0.30968 0.69032 0.50000 1.00000
  S12 S 0.31459 0.68541 0.00000 1.00000
  S13 S 0.77405 0.22595 0.40287 1.00000
  S14 S 0.77959 0.22041 0.90580 1.00000
  S15 S 0.22260 0.77740 0.34245 1.00000
  S16 S 0.22611 0.77389 0.84536 1.00000
  S17 S 0.77405 0.22595 0.59713 1.00000
  S18 S 0.77959 0.22041 0.09420 1.00000
  S19 S 0.22611 0.77389 0.15464 1.00000
  S20 S 0.22260 0.77740 0.65755 1.00000

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