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BaSbSe2F

Alexandria ALEX

Alex-ID: agm003227135 · 空间群: P-1 (#2)

基础信息

化学式
BaSbSe2F
Alex-ID
agm003227135
元素数
4
位点数
20
空间群
P-1 (#2)
晶系
triclinic
体积
590.30
ų
晶胞参数 a
6.2859
Å
晶胞参数 b
6.3604
Å
晶胞参数 c
14.7673
Å
α 角
91.07
°
β 角
89.92
°
γ 角
89.98
°

组成

元素组成(原子分数)
组成信息
化学式
BaSbSe2F
Ba
4.00 · 20.0%
Sb
4.00 · 20.0%
Se
8.00 · 40.0%
F
4.00 · 20.0%

能量与稳定性

凸包上方能量
0.0014
eV/atom
形成能
-1.8120
eV/atom
校正后总能量
-94.0274
eV
原始总能量
-94.0273
eV

电子结构

间接带隙
1.4507
eV
直接带隙
1.4507
eV
费米能级态密度
-0.0005
总磁矩
0.0000
μB

其他信息

原型 ID

ABCD2_85_spg2

分解产物

Ba(SbSe2)2 BaF2

计算时间

2021-12-07 21:51:50.444542

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: agm003227135).

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 agm003227135
data_agm003227135
_cell_length_a     6.28586
_cell_length_b     6.36045
_cell_length_c     14.76728
_cell_angle_alpha  91.07061
_cell_angle_beta   89.91781
_cell_angle_gamma  89.98138
_cell_volume       590.30462
_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 0.25112 0.50598 0.60380 1.00000
  Ba2 Ba 0.24892 0.99667 0.39629 1.00000
  Ba3 Ba 0.74888 0.49402 0.39620 1.00000
  Ba4 Ba 0.75108 0.00333 0.60371 1.00000
  Sb1 Sb 0.77991 0.02012 0.13726 1.00000
  Sb2 Sb 0.27994 0.44802 0.13803 1.00000
  Sb3 Sb 0.22009 0.97988 0.86274 1.00000
  Sb4 Sb 0.72006 0.55198 0.86197 1.00000
  Se1 Se 0.29658 0.57154 0.88047 1.00000
  Se2 Se 0.24989 0.00661 0.69110 1.00000
  Se3 Se 0.24998 0.48977 0.30941 1.00000
  Se4 Se 0.70342 0.42846 0.11953 1.00000
  Se5 Se 0.75002 0.51023 0.69059 1.00000
  Se6 Se 0.79606 0.96186 0.88039 1.00000
  Se7 Se 0.20394 0.03814 0.11961 1.00000
  Se8 Se 0.75011 0.99339 0.30890 1.00000
  F1 F 0.00006 0.25135 0.50133 1.00000
  F2 F 0.49999 0.24885 0.50131 1.00000
  F3 F 0.50001 0.75115 0.49869 1.00000
  F4 F 0.99994 0.74865 0.49867 1.00000
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