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BaMnF7

Alexandria ALEX

Alex-ID: agm024174252 · 空间群: P-1 (#2)

基础信息

化学式
BaMnF7
Alex-ID
agm024174252
元素数
3
位点数
18
空间群
P-1 (#2)
晶系
triclinic
体积
277.88
ų
晶胞参数 a
5.1249
Å
晶胞参数 b
6.5080
Å
晶胞参数 c
8.5899
Å
α 角
96.84
°
β 角
80.22
°
γ 角
98.58
°

组成

元素组成(原子分数)
组成信息
化学式
BaMnF7
Ba
2.00 · 11.1%
Mn
2.00 · 11.1%
F
14.00 · 77.8%

能量与稳定性

凸包上方能量
0.0459
eV/atom
形成能
-2.8642
eV/atom
校正后总能量
-93.6273
eV
原始总能量
-90.2656
eV

电子结构

间接带隙
0.7626
eV
直接带隙
0.7883
eV
费米能级态密度
-0.2808
总磁矩
7.8307
μB

其他信息

原型 ID

ABC7_8_spg4

分解产物

BaMnF6 Mn2F13 BaF9

计算时间

2024-12-10 21:10:09

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: agm024174252).

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 agm024174252
data_agm024174252
_cell_length_a     5.12489
_cell_length_b     6.50804
_cell_length_c     8.58991
_cell_angle_alpha  96.84365
_cell_angle_beta   80.21877
_cell_angle_gamma  98.57814
_cell_volume       277.87903
_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 0.24405 0.26450 0.29955 1.00000
  Ba2 Ba 0.79461 0.73551 0.70047 1.00000
  Mn1 Mn 0.27515 0.21221 0.78905 1.00000
  Mn2 Mn 0.76343 0.78779 0.21097 1.00000
  F1 F 0.28407 0.59251 0.56208 1.00000
  F2 F 0.75457 0.40750 0.43784 1.00000
  F3 F 0.66692 0.04670 0.21155 1.00000
  F4 F 0.93484 0.11352 0.87060 1.00000
  F5 F 0.10377 0.88652 0.12945 1.00000
  F6 F 0.37161 0.95334 0.78862 1.00000
  F7 F 0.86213 0.51585 0.21413 1.00000
  F8 F 0.61871 0.31725 0.70063 1.00000
  F9 F 0.35468 0.29801 0.98657 1.00000
  F10 F 0.68393 0.70221 0.01342 1.00000
  F11 F 0.18748 0.13042 0.58887 1.00000
  F12 F 0.85103 0.86944 0.41116 1.00000
  F13 F 0.41984 0.68263 0.29932 1.00000
  F14 F 0.17647 0.48409 0.78572 1.00000
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