CsVF4

Alexandria ALEX

Alex-ID: agm003752385 · 空间群: Ibam (#72)

Alexandria Database API

基础信息

化学式

CsVF4

Alex-ID

agm003752385

元素数

位点数

空间群

Ibam (#72)

晶系

orthorhombic

体积

211.38

Å³

晶胞参数 a

5.6077

晶胞参数 b

5.5699

晶胞参数 c

7.8461

α 角

111.01

β 角

110.93

γ 角

90.00

组成

元素组成（原子分数）

组成信息

化学式

CsVF4

2.00 · 16.7%

8.00 · 66.7%

能量与稳定性

凸包上方能量

0.0007

eV/atom

形成能

-3.2220

eV/atom

校正后总能量

-69.9779

原始总能量

-66.6139

电子结构

间接带隙

2.2154

直接带隙

2.2501

费米能级态密度

0.0000

总磁矩

4.0000

μB

其他信息

原型 ID

ABC4_1269_spg15

分解产物

CsVF4

计算时间

2022-04-21 19:18:55.098858

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: agm003752385).

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 agm003752385
data_agm003752385
_cell_length_a     5.60770
_cell_length_b     5.56990
_cell_length_c     7.84611
_cell_angle_alpha  111.00549
_cell_angle_beta   110.92733
_cell_angle_gamma  89.99887
_cell_volume       211.37502
_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
  Cs1 Cs 0.75154 0.74994 0.99988 1.00000
  Cs2 Cs 0.24846 0.25006 0.00012 1.00000
  V1 V 0.50000 0.00000 0.50000 1.00000
  V2 V 0.00000 0.50000 0.50000 1.00000
  F1 F 0.63625 0.14235 0.78516 1.00000
  F2 F 0.85130 0.35775 0.21481 1.00000
  F3 F 0.36375 0.85765 0.21484 1.00000
  F4 F 0.14870 0.64225 0.78519 1.00000
  F5 F 0.80676 0.79712 0.50511 1.00000
  F6 F 0.30163 0.70292 0.49490 1.00000
  F7 F 0.19324 0.20288 0.49489 1.00000
  F8 F 0.69837 0.29708 0.50510 1.00000

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