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Ba2LiMg3F12

Alexandria ALEX

Alex-ID: agm004497751 · 空间群: R-3m (#166)

基础信息

化学式
Ba2LiMg3F12
Alex-ID
agm004497751
元素数
4
位点数
18
空间群
R-3m (#166)
晶系
trigonal
体积
260.32
ų
晶胞参数 a
7.0593
Å
晶胞参数 b
7.0593
Å
晶胞参数 c
7.0593
Å
α 角
62.08
°
β 角
62.08
°
γ 角
62.08
°

组成

元素组成(原子分数)
组成信息
化学式
Ba2LiMg3F12
Ba
2.00 · 11.1%
Li
1.00 · 5.6%
Mg
3.00 · 16.7%
F
12.00 · 66.7%

能量与稳定性

凸包上方能量
0.1290
eV/atom
形成能
-3.5701
eV/atom
校正后总能量
-91.8515
eV
原始总能量
-91.8515
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0094
eV
费米能级态密度
12.8800
总磁矩
1.1700
μB

其他信息

原型 ID

AB2C3D12_107_spg166

分解产物

BaF6 BaMg2F6 LiF BaF2

计算时间

2022-06-20 07:45:51.401739

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: agm004497751).

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 agm004497751
data_agm004497751
_cell_length_a     7.05927
_cell_length_b     7.05927
_cell_length_c     7.05927
_cell_angle_alpha  62.08088
_cell_angle_beta   62.08088
_cell_angle_gamma  62.08088
_cell_volume       260.32188
_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 0.61129 0.61129 0.61129 1.00000
  Ba2 Ba 0.38871 0.38871 0.38871 1.00000
  Li1 Li 0.00000 0.00000 0.00000 1.00000
  Mg1 Mg 0.50000 0.00000 0.00000 1.00000
  Mg2 Mg 0.00000 0.50000 0.00000 1.00000
  Mg3 Mg 0.00000 0.00000 0.50000 1.00000
  F1 F 0.28639 0.28639 0.87773 1.00000
  F2 F 0.86505 0.86505 0.41284 1.00000
  F3 F 0.41284 0.86505 0.86505 1.00000
  F4 F 0.87773 0.28639 0.28639 1.00000
  F5 F 0.86505 0.41284 0.86505 1.00000
  F6 F 0.28639 0.87773 0.28639 1.00000
  F7 F 0.71361 0.71361 0.12227 1.00000
  F8 F 0.13495 0.13495 0.58716 1.00000
  F9 F 0.58716 0.13495 0.13495 1.00000
  F10 F 0.12227 0.71361 0.71361 1.00000
  F11 F 0.13495 0.58716 0.13495 1.00000
  F12 F 0.71361 0.12227 0.71361 1.00000
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