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Ba2SrGaO4F

Alexandria ALEX

Alex-ID: agm010874366 · 空间群: Fmmm (#69)

基础信息

化学式
Ba2SrGaO4F
Alex-ID
agm010874366
元素数
5
位点数
18
空间群
Fmmm (#69)
晶系
orthorhombic
体积
301.58
ų
晶胞参数 a
7.7876
Å
晶胞参数 b
7.7045
Å
晶胞参数 c
7.1814
Å
α 角
62.97
°
β 角
61.80
°
γ 角
55.23
°

组成

元素组成(原子分数)
组成信息
化学式
Ba2SrGaO4F
Ba
4.00 · 22.2%
Sr
2.00 · 11.1%
Ga
2.00 · 11.1%
O
8.00 · 44.4%
F
2.00 · 11.1%

能量与稳定性

凸包上方能量
0.0071
eV/atom
形成能
-3.0602
eV/atom
校正后总能量
-114.7187
eV
原始总能量
-109.1004
eV

电子结构

间接带隙
3.6639
eV
直接带隙
3.8247
eV
费米能级态密度
0.0000
总磁矩
0.0000
μB

其他信息

原型 ID

ABCD2E4_52_spg69

分解产物

Ba3Sr9Ga4(O4F)4 Ba3GaO4F

计算时间

2024-08-24 23:50:53.616282

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: agm010874366).

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 agm010874366
data_agm010874366
_cell_length_a     7.78764
_cell_length_b     7.70446
_cell_length_c     7.18136
_cell_angle_alpha  62.97321
_cell_angle_beta   61.79718
_cell_angle_gamma  55.22962
_cell_volume       301.57739
_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 0.25000 0.25000 0.25000 1.00000
  Ba2 Ba 0.75000 0.75000 0.75000 1.00000
  Ba3 Ba 0.33153 0.66847 0.33153 1.00000
  Ba4 Ba 0.66847 0.33153 0.66847 1.00000
  Sr1 Sr 0.16883 0.83117 0.83117 1.00000
  Sr2 Sr 0.83117 0.16883 0.16883 1.00000
  Ga1 Ga 0.74927 0.74927 0.25073 1.00000
  Ga2 Ga 0.25073 0.25073 0.74927 1.00000
  O1 O 0.00718 0.28253 0.71747 1.00000
  O2 O 0.28253 0.00718 0.99282 1.00000
  O3 O 0.79205 0.49953 0.20795 1.00000
  O4 O 0.49953 0.79205 0.50047 1.00000
  O5 O 0.99282 0.71747 0.28253 1.00000
  O6 O 0.71747 0.99282 0.00718 1.00000
  O7 O 0.20795 0.50047 0.79205 1.00000
  O8 O 0.50047 0.20795 0.49953 1.00000
  F1 F 0.00000 0.00000 0.50000 1.00000
  F2 F 0.50000 0.50000 0.00000 1.00000
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