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VCrO3

Alexandria ALEX

Alex-ID: agm005226581 · 空间群: P1 (#1)

Alexandria Database API

基础信息

化学式
VCrO3
Alex-ID
agm005226581
元素数
3
位点数
20
空间群
P1 (#1)
晶系
triclinic
体积
213.86
ų
晶胞参数 a
5.5325
Å
晶胞参数 b
5.0813
Å
晶胞参数 c
8.8835
Å
α 角
77.50
°
β 角
93.80
°
γ 角
118.60
°

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
0.1165
eV/atom
形成能
-2.3048
eV/atom
校正后总能量
-180.5627
eV
原始总能量
-157.3552
eV

电子结构

间接带隙
1.0975
eV
直接带隙
1.0975
eV
费米能级态密度
-0.0037
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 15:18:12.461042

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: agm005226581).

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 agm005226581
data_agm005226581
_cell_length_a     5.53246
_cell_length_b     5.08127
_cell_length_c     8.88352
_cell_angle_alpha  77.49654
_cell_angle_beta   93.80140
_cell_angle_gamma  118.59975
_cell_volume       213.85835
_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 0.76537 0.14854 0.57840 1.00000
  V2 V 0.27043 0.15561 0.08047 1.00000
  V3 V 0.07424 0.65011 0.76684 1.00000
  V4 V 0.23074 0.84676 0.42047 1.00000
  Cr1 Cr 0.58541 0.66120 0.26023 1.00000
  Cr2 Cr 0.91980 0.34477 0.23648 1.00000
  Cr3 Cr 0.41237 0.34106 0.73916 1.00000
  Cr4 Cr 0.73805 0.84865 0.91728 1.00000
  O1 O 0.75357 0.75779 0.70194 1.00000
  O2 O 0.26299 0.76259 0.19866 1.00000
  O3 O 0.84375 0.54233 0.39348 1.00000
  O4 O 0.66182 0.46329 0.10104 1.00000
  O5 O 0.14322 0.96667 0.89176 1.00000
  O6 O 0.63839 0.96344 0.38979 1.00000
  O7 O 0.36065 0.03604 0.60815 1.00000
  O8 O 0.86314 0.03529 0.10936 1.00000
  O9 O 0.34242 0.54230 0.89753 1.00000
  O10 O 0.15556 0.45651 0.60620 1.00000
  O11 O 0.73788 0.23558 0.80179 1.00000
  O12 O 0.24019 0.24148 0.30096 1.00000
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