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Ca3V2Ni2Se2O5

Alexandria ALEX

Alex-ID: agm010127646 · 空间群: I4/mmm (#139)

Alexandria Database API

基础信息

化学式
Ca3V2Ni2Se2O5
Alex-ID
agm010127646
元素数
5
位点数
14
空间群
I4/mmm (#139)
晶系
tetragonal
体积
205.53
ų
晶胞参数 a
13.3453
Å
晶胞参数 b
13.3453
Å
晶胞参数 c
13.3453
Å
α 角
162.90
°
β 角
162.90
°
γ 角
24.28
°

组成

元素组成（原子分数）
组成信息
化学式
Ca3V2Ni2Se2O5
Ca
3.00 · 21.4%
V
2.00 · 14.3%
Ni
2.00 · 14.3%
Se
2.00 · 14.3%
O
5.00 · 35.7%

能量与稳定性

凸包上方能量
0.3519
eV/atom
形成能
-1.8561
eV/atom
校正后总能量
-93.5684
eV
原始总能量
-82.3649
eV

电子结构

间接带隙
0.3476
eV
直接带隙
0.4991
eV
费米能级态密度
0.1848
总磁矩
5.9952
μB

其他信息

原型 ID

A2B2C2D3E5_0_spg139

分解产物

Ni3Se2 CaVO3 CaV2O4 CaSe Ni

计算时间

2024-07-19 18:39:48.381730

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: agm010127646).

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 agm010127646
data_agm010127646
_cell_length_a     13.34531
_cell_length_b     13.34531
_cell_length_c     13.34531
_cell_angle_alpha  162.89637
_cell_angle_beta   162.89637
_cell_angle_gamma  24.27974
_cell_volume       205.52636
_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
  Ca1 Ca 0.50000 0.50000 0.00000 1.00000
  Ca2 Ca 0.36385 0.36385 0.00000 1.00000
  Ca3 Ca 0.63615 0.63615 0.00000 1.00000
  V1 V 0.07606 0.07606 0.00000 1.00000
  V2 V 0.92394 0.92394 0.00000 1.00000
  Ni1 Ni 0.25000 0.75000 0.50000 1.00000
  Ni2 Ni 0.75000 0.25000 0.50000 1.00000
  Se1 Se 0.19054 0.19054 0.00000 1.00000
  Se2 Se 0.80946 0.80946 0.00000 1.00000
  O1 O 0.00000 0.00000 0.00000 1.00000
  O2 O 0.08336 0.58336 0.50000 1.00000
  O3 O 0.58336 0.08336 0.50000 1.00000
  O4 O 0.41664 0.91664 0.50000 1.00000
  O5 O 0.91664 0.41664 0.50000 1.00000
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