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V2Ni(SeO5)2

Alexandria ALEX

Alex-ID: agm019458236 · 空间群: P-1 (#2)

基础信息

化学式
V2Ni(SeO5)2
Alex-ID
agm019458236
元素数
4
位点数
15
空间群
P-1 (#2)
晶系
triclinic
体积
187.37
ų
晶胞参数 a
4.9737
Å
晶胞参数 b
6.3867
Å
晶胞参数 c
6.6095
Å
α 角
80.68
°
β 角
68.86
°
γ 角
73.53
°

组成

元素组成(原子分数)
组成信息
化学式
V2Ni(SeO5)2
V
2.00 · 13.3%
Ni
1.00 · 6.7%
Se
2.00 · 13.3%
O
10.00 · 66.7%

能量与稳定性

凸包上方能量
0.0179
eV/atom
形成能
-1.6851
eV/atom
校正后总能量
-105.8612
eV
原始总能量
-93.3103
eV

电子结构

间接带隙
2.1040
eV
直接带隙
2.2899
eV
费米能级态密度
0.0000
总磁矩
2.0063
μB

其他信息

原型 ID

AB2C2D10_34_spg2

分解产物

V2O5 NiSe2O5

计算时间

2024-11-10 13:19:12.297635

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: agm019458236).

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 agm019458236
data_agm019458236
_cell_length_a     4.97368
_cell_length_b     6.38671
_cell_length_c     6.60952
_cell_angle_alpha  80.68144
_cell_angle_beta   68.86060
_cell_angle_gamma  73.53133
_cell_volume       187.37323
_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 0.71271 0.38840 0.62974 1.00000
  V2 V 0.28729 0.61160 0.37026 1.00000
  Ni1 Ni 0.00000 0.50000 0.00000 1.00000
  Se1 Se 0.40360 0.12097 0.24450 1.00000
  Se2 Se 0.59640 0.87903 0.75550 1.00000
  O1 O 0.66643 0.48140 0.30026 1.00000
  O2 O 0.33357 0.51860 0.69974 1.00000
  O3 O 0.22246 0.64085 0.13508 1.00000
  O4 O 0.77754 0.35915 0.86492 1.00000
  O5 O 0.78293 0.82439 0.93418 1.00000
  O6 O 0.21707 0.17561 0.06582 1.00000
  O7 O 0.83281 0.68089 0.55817 1.00000
  O8 O 0.16719 0.31911 0.44183 1.00000
  O9 O 0.70470 0.10660 0.59046 1.00000
  O10 O 0.29530 0.89340 0.40954 1.00000
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