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Er6Mn3H

Alexandria ALEX

Alex-ID: agm007323979 · 空间群: C2/m (#12)

基础信息

化学式
Er6Mn3H
Alex-ID
agm007323979
元素数
3
位点数
10
空间群
C2/m (#12)
晶系
monoclinic
体积
228.44
ų
晶胞参数 a
6.8493
Å
晶胞参数 b
6.8493
Å
晶胞参数 c
5.7213
Å
α 角
68.30
°
β 角
68.30
°
γ 角
73.67
°

组成

元素组成(原子分数)
组成信息
化学式
Er6Mn3H
Er
6.00 · 60.0%
Mn
3.00 · 30.0%
H
1.00 · 10.0%

能量与稳定性

凸包上方能量
0.3325
eV/atom
形成能
0.2105
eV/atom
校正后总能量
-56.0202
eV
原始总能量
-56.0202
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0303
eV
费米能级态密度
7.9727
总磁矩
-0.0067
μB

其他信息

原型 ID

AB3C6_7_spg12

分解产物

Er2Mn17 Er ErH2

计算时间

2024-03-26 12:38:17.858992

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: agm007323979).

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 agm007323979
data_agm007323979
_cell_length_a     6.84929
_cell_length_b     6.84929
_cell_length_c     5.72133
_cell_angle_alpha  68.29768
_cell_angle_beta   68.29768
_cell_angle_gamma  73.67335
_cell_volume       228.43874
_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
  Er1 Er 0.89410 0.28350 0.16196 1.00000
  Er2 Er 0.10590 0.71650 0.83804 1.00000
  Er3 Er 0.28308 0.28308 0.46672 1.00000
  Er4 Er 0.71692 0.71692 0.53328 1.00000
  Er5 Er 0.28350 0.89410 0.16196 1.00000
  Er6 Er 0.71650 0.10590 0.83804 1.00000
  Mn1 Mn 0.33286 0.33286 0.91179 1.00000
  Mn2 Mn 0.50000 0.50000 0.00000 1.00000
  Mn3 Mn 0.66714 0.66714 0.08821 1.00000
  H1 H 0.00000 0.00000 0.50000 1.00000
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