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Ba2Mn3

Alexandria ALEX

Alex-ID: agm002290367 · 空间群: Cmce (#64)

基础信息

化学式
Ba2Mn3
Alex-ID
agm002290367
元素数
2
位点数
10
空间群
Cmce (#64)
晶系
orthorhombic
体积
292.18
ų
晶胞参数 a
5.4543
Å
晶胞参数 b
6.6200
Å
晶胞参数 c
8.8790
Å
α 角
90.00
°
β 角
90.00
°
γ 角
114.31
°

组成

元素组成(原子分数)
组成信息
化学式
Ba2Mn3
Mn
6.00 · 60.0%
Ba
4.00 · 40.0%

能量与稳定性

凸包上方能量
0.6486
eV/atom
形成能
0.6486
eV/atom
校正后总能量
-56.2226
eV
原始总能量
-56.2226
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0006
eV
费米能级态密度
13.9004
总磁矩
20.8894
μB

其他信息

原型 ID

A2B3_60_spg64

分解产物

Mn Ba

计算时间

2019-01-08 22:13:33

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: agm002290367).

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 agm002290367
data_agm002290367
_cell_length_a     5.45434
_cell_length_b     6.61999
_cell_length_c     8.87899
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  114.30712
_cell_volume       292.17924
_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
  Mn1 Mn 0.50000 0.00000 0.50001 1.00000
  Mn2 Mn 0.00000 0.00000 0.99999 1.00000
  Mn3 Mn 0.67319 0.84620 0.75001 1.00000
  Mn4 Mn 0.82682 0.15380 0.25001 1.00000
  Mn5 Mn 0.17319 0.84620 0.74999 1.00000
  Mn6 Mn 0.32682 0.15380 0.24999 1.00000
  Ba1 Ba 0.15965 0.31925 0.59497 1.00000
  Ba2 Ba 0.84034 0.68076 0.40504 1.00000
  Ba3 Ba 0.34034 0.68076 0.09496 1.00000
  Ba4 Ba 0.65965 0.31925 0.90503 1.00000
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