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VCrMoO7

Alexandria ALEX

Alex-ID: agm005283138 · 空间群: P-1 (#2)

基础信息

化学式
VCrMoO7
Alex-ID
agm005283138
元素数
4
位点数
20
空间群
P-1 (#2)
晶系
triclinic
体积
297.45
ų
晶胞参数 a
5.6369
Å
晶胞参数 b
6.7478
Å
晶胞参数 c
8.0215
Å
α 角
96.03
°
β 角
90.09
°
γ 角
101.31
°

组成

元素组成(原子分数)
组成信息
化学式
VCrMoO7
V
2.00 · 10.0%
Cr
2.00 · 10.0%
Mo
2.00 · 10.0%
O
14.00 · 70.0%

能量与稳定性

凸包上方能量
0.0128
eV/atom
形成能
-2.2238
eV/atom
校正后总能量
-173.0370
eV
原始总能量
-148.7529
eV

电子结构

间接带隙
2.4336
eV
直接带隙
2.4926
eV
费米能级态密度
0.0000
总磁矩
5.9998
μB

其他信息

原型 ID

ABCD7_36_spg2

分解产物

V4Cr2O13 Cr2(MoO4)3 MoO3

计算时间

2023-05-08 13:48:18.665497

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: agm005283138).

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 agm005283138
data_agm005283138
_cell_length_a     5.63692
_cell_length_b     6.74784
_cell_length_c     8.02150
_cell_angle_alpha  96.03321
_cell_angle_beta   90.09182
_cell_angle_gamma  101.31438
_cell_volume       297.45012
_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 0.69053 0.76113 0.33635 1.00000
  V2 V 0.30947 0.23887 0.66365 1.00000
  Cr1 Cr 0.17065 0.68792 0.59545 1.00000
  Cr2 Cr 0.82935 0.31208 0.40455 1.00000
  Mo1 Mo 0.70308 0.78639 0.89031 1.00000
  Mo2 Mo 0.29692 0.21361 0.10969 1.00000
  O1 O 0.77701 0.04820 0.89935 1.00000
  O2 O 0.22299 0.95180 0.10065 1.00000
  O3 O 0.42853 0.70426 0.76723 1.00000
  O4 O 0.57147 0.29574 0.23277 1.00000
  O5 O 0.93413 0.68279 0.78093 1.00000
  O6 O 0.06587 0.31721 0.21907 1.00000
  O7 O 0.20363 0.98815 0.61308 1.00000
  O8 O 0.79637 0.01185 0.38692 1.00000
  O9 O 0.10699 0.37719 0.57525 1.00000
  O10 O 0.89301 0.62281 0.42475 1.00000
  O11 O 0.33464 0.29487 0.89124 1.00000
  O12 O 0.66536 0.70513 0.10876 1.00000
  O13 O 0.58716 0.30649 0.58315 1.00000
  O14 O 0.41284 0.69351 0.41685 1.00000
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