ScV3S20

Alexandria ALEX

Alex-ID: agm008242582 · 空间群: P1 (#1)

Alexandria Database API

基础信息

化学式

ScV3S20

Alex-ID

agm008242582

元素数

位点数

空间群

P1 (#1)

晶系

triclinic

体积

562.88

Å³

晶胞参数 a

3.4762

晶胞参数 b

7.3222

晶胞参数 c

22.6671

α 角

90.57

β 角

89.10

γ 角

77.37

组成

元素组成（原子分数）

组成信息

化学式

ScV3S20

1.00 · 4.2%

3.00 · 12.5%

20.00 · 83.3%

能量与稳定性

凸包上方能量

0.0757

eV/atom

形成能

-0.9800

eV/atom

校正后总能量

-139.7563

原始总能量

-126.4871

电子结构

间接带隙

0.0000

直接带隙

0.0054

费米能级态密度

6.1095

总磁矩

2.8204

μB

其他信息

原型 ID

AB3C20_6_spg1

分解产物

V2S9 Sc2S3 ScS9

计算时间

2024-04-10 23:43:13.109636

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: agm008242582).

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 agm008242582
data_agm008242582
_cell_length_a     3.47624
_cell_length_b     7.32222
_cell_length_c     22.66710
_cell_angle_alpha  90.57493
_cell_angle_beta   89.10062
_cell_angle_gamma  77.36822
_cell_volume       562.87519
_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
  Sc1 Sc 0.36517 0.36661 0.99541 1.00000
  V1 V 0.34033 0.36017 0.49628 1.00000
  V2 V 0.74546 0.59397 0.74319 1.00000
  V3 V 0.70065 0.64084 0.25565 1.00000
  S1 S 0.97051 0.14848 0.95161 1.00000
  S2 S 0.93652 0.17002 0.44758 1.00000
  S3 S 0.13757 0.79833 0.78667 1.00000
  S4 S 0.09741 0.82920 0.30617 1.00000
  S5 S 0.95503 0.15392 0.04367 1.00000
  S6 S 0.92190 0.15277 0.53665 1.00000
  S7 S 0.16540 0.78801 0.69705 1.00000
  S8 S 0.11407 0.85379 0.21741 1.00000
  S9 S 0.37998 0.35326 0.75819 1.00000
  S10 S 0.33984 0.39511 0.26150 1.00000
  S11 S 0.72931 0.64830 0.01452 1.00000
  S12 S 0.75112 0.60245 0.51275 1.00000
  S13 S 0.28869 0.56685 0.89616 1.00000
  S14 S 0.26295 0.55718 0.40779 1.00000
  S15 S 0.68216 0.42851 0.83503 1.00000
  S16 S 0.64623 0.43963 0.34001 1.00000
  S17 S 0.71013 0.72397 0.10165 1.00000
  S18 S 0.12508 0.52963 0.58836 1.00000
  S19 S 0.84846 0.40099 0.65170 1.00000
  S20 S 0.78602 0.49803 0.15498 1.00000

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