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VCrO3

Alexandria ALEX

Alex-ID: agm005269469 · 空间群: P1 (#1)

基础信息

化学式
VCrO3
Alex-ID
agm005269469
元素数
3
位点数
20
空间群
P1 (#1)
晶系
triclinic
体积
213.78
ų
晶胞参数 a
5.5737
Å
晶胞参数 b
5.0756
Å
晶胞参数 c
8.8546
Å
α 角
77.20
°
β 角
93.73
°
γ 角
118.81
°

组成

元素组成(原子分数)
组成信息
化学式
VCrO3
V
4.00 · 20.0%
Cr
4.00 · 20.0%
O
12.00 · 60.0%

能量与稳定性

凸包上方能量
0.1141
eV/atom
形成能
-2.3072
eV/atom
校正后总能量
-180.6101
eV
原始总能量
-157.4026
eV

电子结构

间接带隙
1.1774
eV
直接带隙
1.1774
eV
费米能级态密度
-0.0026
总磁矩
20.0000
μB

其他信息

原型 ID

ABC3_9701_spg1

分解产物

VCrO3

计算时间

2023-05-08 12:41:10.240565

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: agm005269469).

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
原始 CIF 数据
# CIF generated by HEAS from Alexandria entry agm005269469
data_agm005269469
_cell_length_a     5.57373
_cell_length_b     5.07560
_cell_length_c     8.85464
_cell_angle_alpha  77.20267
_cell_angle_beta   93.73439
_cell_angle_gamma  118.81238
_cell_volume       213.78105
_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 0.76876 0.15197 0.57918 1.00000
  V2 V 0.57935 0.65589 0.26322 1.00000
  V3 V 0.07591 0.64982 0.76864 1.00000
  V4 V 0.23235 0.84761 0.42008 1.00000
  Cr1 Cr 0.26050 0.15464 0.08105 1.00000
  Cr2 Cr 0.91747 0.34725 0.23301 1.00000
  Cr3 Cr 0.41427 0.34037 0.73976 1.00000
  Cr4 Cr 0.73917 0.84470 0.91732 1.00000
  O1 O 0.75498 0.75653 0.70204 1.00000
  O2 O 0.25676 0.77059 0.19861 1.00000
  O3 O 0.84639 0.54062 0.39622 1.00000
  O4 O 0.66456 0.45991 0.10009 1.00000
  O5 O 0.14364 0.96918 0.89094 1.00000
  O6 O 0.64168 0.96396 0.38986 1.00000
  O7 O 0.36301 0.03810 0.60760 1.00000
  O8 O 0.85894 0.02931 0.10742 1.00000
  O9 O 0.34139 0.53954 0.90107 1.00000
  O10 O 0.15990 0.45846 0.60638 1.00000
  O11 O 0.74003 0.23414 0.80070 1.00000
  O12 O 0.24094 0.24738 0.29682 1.00000
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