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AcMnH5

Alexandria ALEX

Alex-ID: agm006653005 · 空间群: C2/c (#15)

基础信息

化学式
AcMnH5
Alex-ID
agm006653005
元素数
3
位点数
14
空间群
C2/c (#15)
晶系
monoclinic
体积
150.16
ų
晶胞参数 a
5.1246
Å
晶胞参数 b
5.1246
Å
晶胞参数 c
6.6554
Å
α 角
88.57
°
β 角
88.57
°
γ 角
120.66
°

组成

元素组成(原子分数)
组成信息
化学式
AcMnH5
Ac
2.00 · 14.3%
Mn
2.00 · 14.3%
H
10.00 · 71.4%

能量与稳定性

凸包上方能量
0.0575
eV/atom
形成能
-0.3831
eV/atom
校正后总能量
-64.3169
eV
原始总能量
-64.3169
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0595
eV
费米能级态密度
4.6192
总磁矩
2.6675
μB

其他信息

原型 ID

ABC5_1926_spg15

分解产物

Ac(MnH3)2 AcH3 Ac(MnH4)2

计算时间

2024-01-29 01:33:43.298443

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: agm006653005).

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 agm006653005
data_agm006653005
_cell_length_a     5.12465
_cell_length_b     5.12465
_cell_length_c     6.65544
_cell_angle_alpha  88.56589
_cell_angle_beta   88.56589
_cell_angle_gamma  120.65749
_cell_volume       150.16330
_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 0.66584 0.33416 0.25000 1.00000
  Ac2 Ac 0.33416 0.66584 0.75000 1.00000
  Mn1 Mn 0.00000 0.00000 0.50000 1.00000
  Mn2 Mn 0.00000 0.00000 0.00000 1.00000
  H1 H 0.26227 0.35613 0.45938 1.00000
  H2 H 0.12556 0.77024 0.05719 1.00000
  H3 H 0.35613 0.26227 0.95938 1.00000
  H4 H 0.96084 0.03916 0.25000 1.00000
  H5 H 0.22976 0.87444 0.44281 1.00000
  H6 H 0.77024 0.12556 0.55719 1.00000
  H7 H 0.03916 0.96084 0.75000 1.00000
  H8 H 0.64387 0.73773 0.04062 1.00000
  H9 H 0.87444 0.22976 0.94281 1.00000
  H10 H 0.73773 0.64387 0.54062 1.00000
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