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VCrO3

Alexandria ALEX

Alex-ID: agm005240401 · 空间群: P1 (#1)

基础信息

化学式
VCrO3
Alex-ID
agm005240401
元素数
3
位点数
20
空间群
P1 (#1)
晶系
triclinic
体积
210.60
ų
晶胞参数 a
5.1315
Å
晶胞参数 b
5.5012
Å
晶胞参数 c
9.0835
Å
α 角
85.30
°
β 角
73.67
°
γ 角
117.84
°

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
0.0076
eV/atom
形成能
-2.4137
eV/atom
校正后总能量
-182.7411
eV
原始总能量
-159.5336
eV

电子结构

间接带隙
1.2790
eV
直接带隙
1.2790
eV
费米能级态密度
-0.0003
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

2024-10-10 19:47:42

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: agm005240401).

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 agm005240401
data_agm005240401
_cell_length_a     5.13146
_cell_length_b     5.50124
_cell_length_c     9.08349
_cell_angle_alpha  85.30384
_cell_angle_beta   73.66784
_cell_angle_gamma  117.84419
_cell_volume       210.60324
_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 0.15104 0.37101 0.07491 1.00000
  V2 V 0.35302 0.87801 0.17592 1.00000
  V3 V 0.35078 0.37787 0.67535 1.00000
  V4 V 0.85063 0.12970 0.42497 1.00000
  Cr1 Cr 0.14832 0.87629 0.57558 1.00000
  Cr2 Cr 0.65095 0.62679 0.32472 1.00000
  Cr3 Cr 0.64967 0.12432 0.82535 1.00000
  Cr4 Cr 0.85016 0.62200 0.92482 1.00000
  O1 O 0.05106 0.52706 0.72337 1.00000
  O2 O 0.04897 0.02534 0.22367 1.00000
  O3 O 0.44310 0.87241 0.37594 1.00000
  O4 O 0.55617 0.62366 0.12493 1.00000
  O5 O 0.25082 0.77432 0.97409 1.00000
  O6 O 0.25141 0.27635 0.47239 1.00000
  O7 O 0.75102 0.72487 0.52603 1.00000
  O8 O 0.75049 0.22390 0.02412 1.00000
  O9 O 0.45041 0.37382 0.87547 1.00000
  O10 O 0.55023 0.12325 0.62617 1.00000
  O11 O 0.94641 0.97239 0.77614 1.00000
  O12 O 0.94533 0.47662 0.27606 1.00000
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