V4Cr2S9

Alexandria ALEX

Alex-ID: agm005643124 · 空间群: C2/c (#15)

Alexandria Database API

基础信息

化学式

V4Cr2S9

Alex-ID

agm005643124

元素数

位点数

空间群

C2/c (#15)

晶系

monoclinic

体积

500.69

Å³

晶胞参数 a

5.9876

晶胞参数 b

5.8496

晶胞参数 c

16.3849

α 角

89.99

β 角

90.66

γ 角

60.75

组成

元素组成（原子分数）

组成信息

化学式

V4Cr2S9

8.00 · 26.7%

4.00 · 13.3%

18.00 · 60.0%

能量与稳定性

凸包上方能量

0.1015

eV/atom

形成能

-1.2043

eV/atom

校正后总能量

-221.8655

原始总能量

-209.9232

电子结构

间接带隙

0.0000

直接带隙

0.0112

费米能级态密度

21.3471

总磁矩

22.9209

μB

其他信息

原型 ID

A2B4C9_141_spg2

分解产物

V2S3 Cr2S3

计算时间

2023-06-15 13:22:26.635302

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: agm005643124).

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 agm005643124
data_agm005643124
_cell_length_a     5.98762
_cell_length_b     5.84961
_cell_length_c     16.38490
_cell_angle_alpha  89.99480
_cell_angle_beta   90.65939
_cell_angle_gamma  60.75483
_cell_volume       500.69167
_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
  V1 V 0.35875 0.31339 0.99701 1.00000
  V2 V 0.35883 0.32759 0.49698 1.00000
  V3 V 0.64125 0.68661 0.00299 1.00000
  V4 V 0.32295 0.33742 0.17146 1.00000
  V5 V 0.64117 0.67241 0.50302 1.00000
  V6 V 0.67747 0.66007 0.32854 1.00000
  V7 V 0.32253 0.33993 0.67146 1.00000
  V8 V 0.67705 0.66258 0.82854 1.00000
  Cr1 Cr 0.99269 0.00841 0.34293 1.00000
  Cr2 Cr 0.00758 0.00082 0.15707 1.00000
  Cr3 Cr 0.00731 0.99159 0.65707 1.00000
  Cr4 Cr 0.99242 0.99918 0.84293 1.00000
  S1 S 0.99977 0.32265 0.74997 1.00000
  S2 S 0.31587 0.68042 0.75336 1.00000
  S3 S 0.68382 0.99650 0.74666 1.00000
  S4 S 0.00023 0.67735 0.25003 1.00000
  S5 S 0.68413 0.31958 0.24664 1.00000
  S6 S 0.31618 0.00350 0.25334 1.00000
  S7 S 0.66044 0.99645 0.41463 1.00000
  S8 S 0.98810 0.34496 0.42277 1.00000
  S9 S 0.34527 0.65841 0.41063 1.00000
  S10 S 0.65497 0.00356 0.08936 1.00000
  S11 S 0.33966 0.65684 0.08531 1.00000
  S12 S 0.01198 0.33310 0.07730 1.00000
  S13 S 0.33956 0.00355 0.58537 1.00000
  S14 S 0.01190 0.65504 0.57723 1.00000
  S15 S 0.65473 0.34159 0.58937 1.00000
  S16 S 0.34503 0.99644 0.91064 1.00000
  S17 S 0.66034 0.34316 0.91469 1.00000
  S18 S 0.98802 0.66690 0.92270 1.00000

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