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AcMg2BeH8

Alexandria ALEX

Alex-ID: agm095111223 · 空间群: P-1 (#2)

基础信息

化学式
AcMg2BeH8
Alex-ID
agm095111223
元素数
4
位点数
12
空间群
P-1 (#2)
晶系
triclinic
体积
116.30
ų
晶胞参数 a
4.6673
Å
晶胞参数 b
4.4607
Å
晶胞参数 c
5.9590
Å
α 角
89.92
°
β 角
110.18
°
γ 角
87.34
°

组成

元素组成(原子分数)
组成信息
化学式
AcMg2BeH8
Ac
1.00 · 8.3%
Mg
2.00 · 16.7%
Be
1.00 · 8.3%
H
8.00 · 66.7%

能量与稳定性

凸包上方能量
0.1206
eV/atom
形成能
-0.2558
eV/atom
校正后总能量
-40.0118
eV
原始总能量
-40.0118
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0000
eV
费米能级态密度
1.6052
总磁矩
0.0000
μB

其他信息

原型 ID

ABC2D8_162_spg2

分解产物

AcH3 MgH2 Be BeH2

计算时间

2025-05-27 06:53:33

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: agm095111223).

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 agm095111223
data_agm095111223
_cell_length_a     4.66725
_cell_length_b     4.46066
_cell_length_c     5.95904
_cell_angle_alpha  89.91856
_cell_angle_beta   110.18419
_cell_angle_gamma  87.34250
_cell_volume       116.29730
_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
  Ac1 Ac 0.50000 0.00000 0.50000 1.00000
  Mg1 Mg 0.14392 0.49421 0.80274 1.00000
  Mg2 Mg 0.85608 0.50579 0.19726 1.00000
  Be1 Be 0.00000 0.00000 0.00000 1.00000
  H1 H 0.06848 0.04608 0.73520 1.00000
  H2 H 0.93152 0.95392 0.26480 1.00000
  H3 H 0.19346 0.27635 0.11847 1.00000
  H4 H 0.80654 0.72365 0.88153 1.00000
  H5 H 0.31308 0.78729 0.08965 1.00000
  H6 H 0.68692 0.21271 0.91035 1.00000
  H7 H 0.26019 0.50800 0.51796 1.00000
  H8 H 0.73981 0.49200 0.48204 1.00000
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