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BaMn2F10

Alexandria ALEX

Alex-ID: agm017680162 · 空间群: Imm2 (#44)

基础信息

化学式
BaMn2F10
Alex-ID
agm017680162
元素数
3
位点数
13
空间群
Imm2 (#44)
晶系
orthorhombic
体积
221.52
ų
晶胞参数 a
6.6085
Å
晶胞参数 b
6.6085
Å
晶胞参数 c
6.6085
Å
α 角
112.93
°
β 角
108.54
°
γ 角
107.00
°

组成

元素组成(原子分数)
组成信息
化学式
BaMn2F10
Ba
1.00 · 7.7%
Mn
2.00 · 15.4%
F
10.00 · 76.9%

能量与稳定性

凸包上方能量
0.0199
eV/atom
形成能
-2.9030
eV/atom
校正后总能量
-72.2070
eV
原始总能量
-68.8453
eV

电子结构

间接带隙
0.9769
eV
直接带隙
1.0205
eV
费米能级态密度
-0.0195
总磁矩
6.1309
μB

其他信息

原型 ID

AB2C10_252_spg44

分解产物

BaMnF6 MnF4

计算时间

2024-10-26 16:58:43.085967

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: agm017680162).

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 agm017680162
data_agm017680162
_cell_length_a     6.60850
_cell_length_b     6.60850
_cell_length_c     6.60850
_cell_angle_alpha  112.93278
_cell_angle_beta   108.54037
_cell_angle_gamma  107.00027
_cell_volume       221.52083
_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 0.52421 0.50000 0.02421 1.00000
  Mn1 Mn 0.00144 0.24813 0.24957 1.00000
  Mn2 Mn 0.00144 0.75187 0.75331 1.00000
  F1 F 0.07383 0.00000 0.07383 1.00000
  F2 F 0.93012 0.50000 0.43012 1.00000
  F3 F 0.23369 0.99137 0.76168 1.00000
  F4 F 0.77031 0.00863 0.24232 1.00000
  F5 F 0.77077 0.20268 0.97345 1.00000
  F6 F 0.77077 0.79732 0.56810 1.00000
  F7 F 0.23013 0.30799 0.53812 1.00000
  F8 F 0.23013 0.69201 0.92214 1.00000
  F9 F 0.23369 0.47201 0.24232 1.00000
  F10 F 0.77031 0.52799 0.76168 1.00000
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