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BaCaV4O8

Alexandria ALEX

Alex-ID: agm005247046 · 空间群: P-31m (#162)

基础信息

化学式
BaCaV4O8
Alex-ID
agm005247046
元素数
4
位点数
14
空间群
P-31m (#162)
晶系
trigonal
体积
211.62
ų
晶胞参数 a
5.5800
Å
晶胞参数 b
5.5800
Å
晶胞参数 c
7.8482
Å
α 角
90.00
°
β 角
90.00
°
γ 角
120.00
°

组成

元素组成(原子分数)
组成信息
化学式
BaCaV4O8
Ba
1.00 · 7.1%
Ca
1.00 · 7.1%
V
4.00 · 28.6%
O
8.00 · 57.1%

能量与稳定性

凸包上方能量
0.1366
eV/atom
形成能
-2.5906
eV/atom
校正后总能量
-116.3337
eV
原始总能量
-103.9874
eV

电子结构

间接带隙
0.9240
eV
直接带隙
1.0051
eV
费米能级态密度
-0.0281
总磁矩
8.0000
μB

其他信息

原型 ID

ABC4D8_40_spg162

分解产物

CaV2O4 Ba3V2O8 BaV10O15 V

计算时间

2023-05-06 20:01:51.001318

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: agm005247046).

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 agm005247046
data_agm005247046
_cell_length_a     5.57997
_cell_length_b     5.57997
_cell_length_c     7.84818
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  120.00000
_cell_volume       211.62331
_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
  Ba1 Ba 0.00000 0.00000 0.00000 1.00000
  Ca1 Ca 0.00000 0.00000 0.50000 1.00000
  V1 V 0.33333 0.66667 0.75831 1.00000
  V2 V 0.66667 0.33333 0.75831 1.00000
  V3 V 0.33333 0.66667 0.24169 1.00000
  V4 V 0.66667 0.33333 0.24169 1.00000
  O1 O 0.33009 0.33009 0.69336 1.00000
  O2 O 0.66991 0.00000 0.69336 1.00000
  O3 O 0.00000 0.66991 0.69336 1.00000
  O4 O 0.66991 0.66991 0.30664 1.00000
  O5 O 0.00000 0.33009 0.30664 1.00000
  O6 O 0.33009 0.00000 0.30664 1.00000
  O7 O 0.33333 0.66667 0.00000 1.00000
  O8 O 0.66667 0.33333 0.00000 1.00000
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