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BaCeSe3

Alexandria ALEX

Alex-ID: agm003705642 · 空间群: Pmmn (#59)

Alexandria Database API

基础信息

化学式
BaCeSe3
Alex-ID
agm003705642
元素数
3
位点数
10
空间群
Pmmn (#59)
晶系
orthorhombic
体积
307.29
ų
晶胞参数 a
4.5195
Å
晶胞参数 b
7.0463
Å
晶胞参数 c
9.6494
Å
α 角
90.00
°
β 角
90.00
°
γ 角
90.00
°

组成

元素组成（原子分数）
组成信息
化学式
BaCeSe3
Ba
2.00 · 20.0%
Ce
2.00 · 20.0%
Se
6.00 · 60.0%

能量与稳定性

凸包上方能量
0.0221
eV/atom
形成能
-1.7901
eV/atom
校正后总能量
-54.5582
eV
原始总能量
-54.5582
eV

电子结构

间接带隙
0.5543
eV
直接带隙
0.5688
eV
费米能级态密度
-1.9281
总磁矩
0.0000
μB

其他信息

原型 ID

ABC3_1551_spg59

分解产物

Ba4CeSe6 BaCe2Se5

计算时间

2022-04-17 21:04:22.545633

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: agm003705642).

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 agm003705642
data_agm003705642
_cell_length_a     4.51949
_cell_length_b     7.04625
_cell_length_c     9.64938
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00052
_cell_volume       307.28921
_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 0.75000 0.25000 0.13722 1.00000
  Ba2 Ba 0.25000 0.75000 0.86278 1.00000
  Ce1 Ce 0.75000 0.75000 0.39470 1.00000
  Ce2 Ce 0.25000 0.25000 0.60530 1.00000
  Se1 Se 0.75000 0.75000 0.09972 1.00000
  Se2 Se 0.25000 0.25000 0.90028 1.00000
  Se3 Se 0.75000 0.98990 0.64833 1.00000
  Se4 Se 0.75000 0.51010 0.64833 1.00000
  Se5 Se 0.25000 0.01010 0.35167 1.00000
  Se6 Se 0.25000 0.48990 0.35167 1.00000
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