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ErMgH5

Alexandria ALEX

Alex-ID: agm007354786 · 空间群: C2/c (#15)

基础信息

化学式
ErMgH5
Alex-ID
agm007354786
元素数
3
位点数
14
空间群
C2/c (#15)
晶系
monoclinic
体积
123.73
ų
晶胞参数 a
7.1388
Å
晶胞参数 b
7.1388
Å
晶胞参数 c
4.6810
Å
α 角
88.89
°
β 角
88.89
°
γ 角
148.67
°

组成

元素组成(原子分数)
组成信息
化学式
ErMgH5
Er
2.00 · 14.3%
Mg
2.00 · 14.3%
H
10.00 · 71.4%

能量与稳定性

凸包上方能量
0.0831
eV/atom
形成能
-0.4450
eV/atom
校正后总能量
-50.9423
eV
原始总能量
-50.9423
eV

电子结构

间接带隙
1.9012
eV
直接带隙
2.5762
eV
费米能级态密度
0.0000
总磁矩
0.0000
μB

其他信息

原型 ID

ABC5_31_spg15

分解产物

ErH3 MgH2

计算时间

2024-08-07 20:50:05.412387

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: agm007354786).

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 agm007354786
data_agm007354786
_cell_length_a     7.13882
_cell_length_b     7.13882
_cell_length_c     4.68099
_cell_angle_alpha  88.89335
_cell_angle_beta   88.89335
_cell_angle_gamma  148.66851
_cell_volume       123.72864
_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 0.67259 0.32741 0.75000 1.00000
  Er2 Er 0.32741 0.67259 0.25000 1.00000
  Mg1 Mg 0.93096 0.06904 0.75000 1.00000
  Mg2 Mg 0.06904 0.93096 0.25000 1.00000
  H1 H 0.79743 0.70832 0.61501 1.00000
  H2 H 0.79297 0.18347 0.48877 1.00000
  H3 H 0.63454 0.36546 0.25000 1.00000
  H4 H 0.81653 0.20703 0.01123 1.00000
  H5 H 0.70832 0.79743 0.11501 1.00000
  H6 H 0.29168 0.20257 0.88499 1.00000
  H7 H 0.18347 0.79297 0.98877 1.00000
  H8 H 0.36546 0.63454 0.75000 1.00000
  H9 H 0.20703 0.81653 0.51123 1.00000
  H10 H 0.20257 0.29168 0.38499 1.00000
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