LiVCrAs2(O4F)2

Alexandria ALEX

Alex-ID: agm010341369 · 空间群: P1 (#1)

Alexandria Database API

基础信息

化学式

LiVCrAs2(O4F)2

Alex-ID

agm010341369

元素数

位点数

空间群

P1 (#1)

晶系

triclinic

体积

192.62

Å³

晶胞参数 a

5.4533

晶胞参数 b

5.4316

晶胞参数 c

7.4768

α 角

106.84

β 角

109.15

γ 角

98.74

组成

元素组成（原子分数）

组成信息

化学式

LiVCrAs2(O4F)2

1.00 · 6.7%

2.00 · 13.3%

8.00 · 53.3%

2.00 · 13.3%

能量与稳定性

凸包上方能量

0.0051

eV/atom

形成能

-2.2168

eV/atom

校正后总能量

-105.7134

原始总能量

-96.4001

电子结构

间接带隙

1.5955

直接带隙

1.6470

费米能级态密度

0.0000

总磁矩

4.0000

μB

其他信息

原型 ID

ABCD2E2F8_24_spg2

分解产物

VAs2O7 VCrAsO6 CrAsO4 Li3CrF6

计算时间

2024-12-19 06:50:03

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: agm010341369).

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 agm010341369
data_agm010341369
_cell_length_a     5.45335
_cell_length_b     5.43158
_cell_length_c     7.47684
_cell_angle_alpha  106.84159
_cell_angle_beta   109.15046
_cell_angle_gamma  98.74201
_cell_volume       192.61851
_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
  Li1 Li 0.74142 0.37916 0.82461 1.00000
  V1 V 0.99131 0.99073 0.49715 1.00000
  Cr1 Cr 0.99036 0.99232 0.00233 1.00000
  As1 As 0.67040 0.34078 0.23224 1.00000
  As2 As 0.30471 0.64259 0.76522 1.00000
  O1 O 0.71052 0.68059 0.35226 1.00000
  O2 O 0.75722 0.21689 0.42539 1.00000
  O3 O 0.34860 0.20832 0.05983 1.00000
  O4 O 0.07580 0.65492 0.87634 1.00000
  O5 O 0.87211 0.31723 0.09716 1.00000
  O6 O 0.63410 0.74594 0.93309 1.00000
  O7 O 0.24734 0.79009 0.58664 1.00000
  O8 O 0.29121 0.30705 0.65430 1.00000
  F1 F 0.87849 0.04962 0.73473 1.00000
  F2 F 0.10187 0.95465 0.26975 1.00000

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