导航

HEAS Data Platform · 材料科学计算数据库

BaSm2VO5

Alexandria ALEX

Alex-ID: agm005178014 · 空间群: Immm (#71)

基础信息

化学式
BaSm2VO5
Alex-ID
agm005178014
元素数
4
位点数
9
空间群
Immm (#71)
晶系
orthorhombic
体积
136.09
ų
晶胞参数 a
3.9719
Å
晶胞参数 b
5.9102
Å
晶胞参数 c
6.8033
Å
α 角
115.74
°
β 角
106.97
°
γ 角
90.00
°

组成

元素组成(原子分数)
组成信息
化学式
BaSm2VO5
Ba
1.00 · 11.1%
Sm
2.00 · 22.2%
V
1.00 · 11.1%
O
5.00 · 55.6%

能量与稳定性

凸包上方能量
0.0579
eV/atom
形成能
-3.2254
eV/atom
校正后总能量
-74.3077
eV
原始总能量
-69.1143
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.2928
eV
费米能级态密度
1.0238
总磁矩
2.8555
μB

其他信息

原型 ID

ABC2D5_365_spg71

分解产物

Ba2VO4 Sm2O3 V

计算时间

2023-01-17 16:35:31.148853

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: agm005178014).

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 agm005178014
data_agm005178014
_cell_length_a     3.97186
_cell_length_b     5.91019
_cell_length_c     6.80333
_cell_angle_alpha  115.74455
_cell_angle_beta   106.97208
_cell_angle_gamma  90.00000
_cell_volume       136.08885
_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 0.50000 0.00000 1.00000
  Sm1 Sm 0.20584 0.20584 0.41167 1.00000
  Sm2 Sm 0.79416 0.79416 0.58833 1.00000
  V1 V 0.50000 0.00000 0.00000 1.00000
  O1 O 0.64669 0.90939 0.29338 1.00000
  O2 O 0.35331 0.09061 0.70662 1.00000
  O3 O 0.35331 0.61601 0.70662 1.00000
  O4 O 0.64669 0.38399 0.29338 1.00000
  O5 O 0.00000 0.00000 0.00000 1.00000
获取直接链接