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BaSr2MgF8

Alexandria ALEX

Alex-ID: agm004911684 · 空间群: P2/m (#10)

基础信息

化学式
BaSr2MgF8
Alex-ID
agm004911684
元素数
4
位点数
12
空间群
P2/m (#10)
晶系
monoclinic
体积
194.25
ų
晶胞参数 a
4.3196
Å
晶胞参数 b
5.6704
Å
晶胞参数 c
7.9743
Å
α 角
90.00
°
β 角
90.00
°
γ 角
95.99
°

组成

元素组成(原子分数)
组成信息
化学式
BaSr2MgF8
Ba
1.00 · 8.3%
Sr
2.00 · 16.7%
Mg
1.00 · 8.3%
F
8.00 · 66.7%

能量与稳定性

凸包上方能量
0.0992
eV/atom
形成能
-4.0346
eV/atom
校正后总能量
-66.6756
eV
原始总能量
-66.6756
eV

电子结构

间接带隙
6.0798
eV
直接带隙
6.0979
eV
费米能级态密度
0.0000
总磁矩
0.1194
μB

其他信息

原型 ID

ABC2D8_357_spg10

分解产物

BaMg2F6 SrF2 BaF2

计算时间

2022-12-20 12:16:16.374880

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: agm004911684).

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 agm004911684
data_agm004911684
_cell_length_a     4.31965
_cell_length_b     5.67037
_cell_length_c     7.97426
_cell_angle_alpha  90.00143
_cell_angle_beta   89.99892
_cell_angle_gamma  95.98972
_cell_volume       194.25489
_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 0.50000 1.00000
  Sr1 Sr 0.49999 0.50001 0.77014 1.00000
  Sr2 Sr 0.50001 0.49999 0.22986 1.00000
  Mg1 Mg 0.00000 0.00000 0.00000 1.00000
  F1 F 0.05081 0.76170 0.20935 1.00000
  F2 F 0.59311 0.78378 0.00001 1.00000
  F3 F 0.94917 0.23823 0.20934 1.00000
  F4 F 0.94919 0.23830 0.79065 1.00000
  F5 F 0.40689 0.21622 0.99999 1.00000
  F6 F 0.05083 0.76177 0.79066 1.00000
  F7 F 0.47749 0.73127 0.50000 1.00000
  F8 F 0.52251 0.26873 0.50000 1.00000
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