导航

HEAS Data Platform · 材料科学计算数据库

Er5Ga3H

Alexandria ALEX

Alex-ID: agm073029263 · 空间群: P6_3/mcm (#193)

Alexandria Database API

基础信息

化学式
Er5Ga3H
Alex-ID
agm073029263
元素数
3
位点数
18
空间群
P6_3/mcm (#193)
晶系
hexagonal
体积
399.46
ų
晶胞参数 a
8.4790
Å
晶胞参数 b
8.4790
Å
晶胞参数 c
6.4160
Å
α 角
90.00
°
β 角
90.00
°
γ 角
120.00
°

组成

元素组成（原子分数）
组成信息
化学式
Er5Ga3H
Er
10.00 · 55.6%
Ga
6.00 · 33.3%
H
2.00 · 11.1%

能量与稳定性

凸包上方能量
0.0409
eV/atom
形成能
-0.5463
eV/atom
校正后总能量
-80.1177
eV
原始总能量
-80.1177
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
17.8937
总磁矩
0.0000
μB

其他信息

原型 ID

AB3C5_541_spg12

分解产物

Er3Ga2 ErH2

计算时间

2024-10-29 00:59:46

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: agm073029263).

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 agm073029263
data_agm073029263
_cell_length_a     8.47896
_cell_length_b     8.47896
_cell_length_c     6.41596
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  120.00000
_cell_volume       399.46382
_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 0.00000 0.24395 0.75000 1.00000
  Er2 Er 0.00000 0.75605 0.25000 1.00000
  Er3 Er 0.75605 0.00000 0.25000 1.00000
  Er4 Er 0.24395 0.00000 0.75000 1.00000
  Er5 Er 0.75605 0.75605 0.75000 1.00000
  Er6 Er 0.24395 0.24395 0.25000 1.00000
  Er7 Er 0.33333 0.66667 0.00000 1.00000
  Er8 Er 0.66667 0.33333 0.00000 1.00000
  Er9 Er 0.66667 0.33333 0.50000 1.00000
  Er10 Er 0.33333 0.66667 0.50000 1.00000
  Ga1 Ga 0.00000 0.39951 0.25000 1.00000
  Ga2 Ga 0.00000 0.60049 0.75000 1.00000
  Ga3 Ga 0.60049 0.00000 0.75000 1.00000
  Ga4 Ga 0.39951 0.00000 0.25000 1.00000
  Ga5 Ga 0.60049 0.60049 0.25000 1.00000
  Ga6 Ga 0.39951 0.39951 0.75000 1.00000
  H1 H 0.00000 0.00000 0.00000 1.00000
  H2 H 0.00000 0.00000 0.50000 1.00000
获取直接链接