Ba(MnH4)2

Alexandria ALEX

Alex-ID: agm080988638 · 空间群: C2/m (#12)

Alexandria Database API

基础信息

化学式

Ba(MnH4)2

Alex-ID

agm080988638

元素数

位点数

空间群

C2/m (#12)

晶系

monoclinic

体积

98.89

Å³

晶胞参数 a

5.1171

晶胞参数 b

4.6703

晶胞参数 c

4.7524

α 角

119.43

β 角

91.26

γ 角

90.00

组成

元素组成（原子分数）

组成信息

化学式

Ba(MnH4)2

1.00 · 9.1%

2.00 · 18.2%

8.00 · 72.7%

能量与稳定性

凸包上方能量

0.0014

eV/atom

形成能

-0.2650

eV/atom

校正后总能量

-49.0952

原始总能量

-49.0952

电子结构

间接带隙

0.0000

直接带隙

0.0215

费米能级态密度

2.6922

总磁矩

5.1203

μB

其他信息

原型 ID

AB2C8_149_spg8

分解产物

Ba(MnH4)2

计算时间

2025-02-24 12:06:41

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: agm080988638).

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 | 拖拽旋转 · 滚轮缩放 · 右键平移

原始 CIF 数据

# CIF generated by HEAS from Alexandria entry agm080988638
data_agm080988638
_cell_length_a     5.11711
_cell_length_b     4.67030
_cell_length_c     4.75244
_cell_angle_alpha  119.43149
_cell_angle_beta   91.26035
_cell_angle_gamma  89.99900
_cell_volume       98.88673
_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 0.89062 0.62966 0.43774 1.00000
  Mn1 Mn 0.34989 0.96834 0.11500 1.00000
  Mn2 Mn 0.43131 0.29091 0.76036 1.00000
  H1 H 0.58696 0.66946 0.96970 1.00000
  H2 H 0.39051 0.35285 0.43774 1.00000
  H3 H 0.04407 0.01162 0.20163 1.00000
  H4 H 0.58698 0.12198 0.96986 1.00000
  H5 H 0.39066 0.90650 0.43771 1.00000
  H6 H 0.19430 0.58976 0.90565 1.00000
  H7 H 0.73706 0.24749 0.67339 1.00000
  H8 H 0.19427 0.13739 0.90551 1.00000

获取直接链接