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Mg(B3H)2

Alexandria ALEX

Alex-ID: agm005693197 · 空间群: P2/m (#10)

基础信息

化学式
Mg(B3H)2
Alex-ID
agm005693197
元素数
3
位点数
9
空间群
P2/m (#10)
晶系
monoclinic
体积
81.41
ų
晶胞参数 a
6.5279
Å
晶胞参数 b
3.2299
Å
晶胞参数 c
5.5356
Å
α 角
125.65
°
β 角
66.29
°
γ 角
119.56
°

组成

元素组成(原子分数)
组成信息
化学式
Mg(B3H)2
Mg
1.00 · 11.1%
B
6.00 · 66.7%
H
2.00 · 22.2%

能量与稳定性

凸包上方能量
0.1577
eV/atom
形成能
-0.0332
eV/atom
校正后总能量
-48.4371
eV
原始总能量
-48.4371
eV

电子结构

间接带隙
1.2952
eV
直接带隙
2.5848
eV
费米能级态密度
-0.0001
总磁矩
0.0000
μB

其他信息

原型 ID

AB2C6_2421_spg10

分解产物

MgB7 Mg(BH4)2 B

计算时间

2023-07-07 07:00:58.954849

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: agm005693197).

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 agm005693197
data_agm005693197
_cell_length_a     6.52795
_cell_length_b     3.22986
_cell_length_c     5.53561
_cell_angle_alpha  125.65210
_cell_angle_beta   66.29349
_cell_angle_gamma  119.55654
_cell_volume       81.40731
_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
  Mg1 Mg 0.00000 0.00000 0.00000 1.00000
  B1 B 0.58392 0.72911 0.14524 1.00000
  B2 B 0.50002 0.75188 0.50003 1.00000
  B3 B 0.71310 0.45726 0.24456 1.00000
  B4 B 0.41608 0.27089 0.85476 1.00000
  B5 B 0.49998 0.24812 0.49997 1.00000
  B6 B 0.28690 0.54274 0.75544 1.00000
  H1 H 0.91546 0.73576 0.32166 1.00000
  H2 H 0.08454 0.26424 0.67834 1.00000
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