导航

HEAS Data Platform · 材料科学计算数据库

BaMnH6

Alexandria ALEX

Alex-ID: agm079404185 · 空间群: P1 (#1)

基础信息

化学式
BaMnH6
Alex-ID
agm079404185
元素数
3
位点数
8
空间群
P1 (#1)
晶系
triclinic
体积
107.82
ų
晶胞参数 a
4.5703
Å
晶胞参数 b
5.3071
Å
晶胞参数 c
5.5933
Å
α 角
126.05
°
β 角
100.25
°
γ 角
86.17
°

组成

元素组成(原子分数)
组成信息
化学式
BaMnH6
Ba
1.00 · 12.5%
Mn
1.00 · 12.5%
H
6.00 · 75.0%

能量与稳定性

凸包上方能量
0.1582
eV/atom
形成能
-0.1388
eV/atom
校正后总能量
-31.6411
eV
原始总能量
-31.6411
eV

电子结构

间接带隙
0.6990
eV
直接带隙
0.8545
eV
费米能级态密度
-0.0252
总磁矩
5.0000
μB

其他信息

原型 ID

ABC6_99_spg2

分解产物

Ba(MnH4)2 Ba2MnH6 H2

计算时间

2025-06-26 09:06:28

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: agm079404185).

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 agm079404185
data_agm079404185
_cell_length_a     4.57030
_cell_length_b     5.30711
_cell_length_c     5.59331
_cell_angle_alpha  126.04562
_cell_angle_beta   100.24594
_cell_angle_gamma  86.17265
_cell_volume       107.82081
_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 0.03285 0.27609 0.30487 1.00000
  Mn1 Mn 0.52098 0.99598 0.64980 1.00000
  H1 H 0.59806 0.18821 0.50084 1.00000
  H2 H 0.30794 0.65951 0.96577 1.00000
  H3 H 0.35590 0.73928 0.89989 1.00000
  H4 H 0.47642 0.27133 0.02839 1.00000
  H5 H 0.17082 0.83276 0.43033 1.00000
  H6 H 0.78704 0.78683 0.72011 1.00000
获取直接链接