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Ba3MnF12

Alexandria ALEX

Alex-ID: agm005285989 · 空间群: C2/m (#12)

基础信息

化学式
Ba3MnF12
Alex-ID
agm005285989
元素数
3
位点数
16
空间群
C2/m (#12)
晶系
monoclinic
体积
397.84
ų
晶胞参数 a
8.1759
Å
晶胞参数 b
8.1759
Å
晶胞参数 c
6.8244
Å
α 角
91.23
°
β 角
91.23
°
γ 角
119.20
°

组成

元素组成(原子分数)
组成信息
化学式
Ba3MnF12
Ba
3.00 · 18.8%
Mn
1.00 · 6.3%
F
12.00 · 75.0%

能量与稳定性

凸包上方能量
0.3088
eV/atom
形成能
-2.9388
eV/atom
校正后总能量
-79.0051
eV
原始总能量
-77.3243
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0036
eV
费米能级态密度
7.0516
总磁矩
7.0219
μB

其他信息

原型 ID

AB3C12_29_spg12

分解产物

BaF6 BaMnF6 BaF2

计算时间

2023-05-07 02:50:12.274203

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: agm005285989).

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 agm005285989
data_agm005285989
_cell_length_a     8.17594
_cell_length_b     8.17594
_cell_length_c     6.82436
_cell_angle_alpha  91.22965
_cell_angle_beta   91.22965
_cell_angle_gamma  119.20452
_cell_volume       397.83515
_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
  Ba2 Ba 0.00000 0.50000 0.00000 1.00000
  Ba3 Ba 0.50000 0.00000 0.00000 1.00000
  Mn1 Mn 0.00000 0.00000 0.00000 1.00000
  F1 F 0.86302 0.72182 0.75943 1.00000
  F2 F 0.13698 0.27818 0.24057 1.00000
  F3 F 0.25499 0.69918 0.78066 1.00000
  F4 F 0.27818 0.13698 0.24057 1.00000
  F5 F 0.74501 0.30082 0.21934 1.00000
  F6 F 0.72182 0.86302 0.75943 1.00000
  F7 F 0.98269 0.80442 0.15407 1.00000
  F8 F 0.30082 0.74501 0.21934 1.00000
  F9 F 0.01731 0.19558 0.84593 1.00000
  F10 F 0.69918 0.25499 0.78066 1.00000
  F11 F 0.19558 0.01731 0.84593 1.00000
  F12 F 0.80442 0.98269 0.15407 1.00000
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