导航

HEAS Data Platform · 材料科学计算数据库

Er4H8O

Alexandria ALEX

Alex-ID: agm097624873 · 空间群: Pm (#6)

基础信息

化学式
Er4H8O
Alex-ID
agm097624873
元素数
3
位点数
13
空间群
Pm (#6)
晶系
monoclinic
体积
138.06
ų
晶胞参数 a
3.6223
Å
晶胞参数 b
6.3781
Å
晶胞参数 c
7.3307
Å
α 角
125.39
°
β 角
90.00
°
γ 角
90.00
°

组成

元素组成(原子分数)
组成信息
化学式
Er4H8O
Er
4.00 · 30.8%
H
8.00 · 61.5%
O
1.00 · 7.7%

能量与稳定性

凸包上方能量
0.0427
eV/atom
形成能
-1.1413
eV/atom
校正后总能量
-63.9644
eV
原始总能量
-63.2621
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.2557
eV
费米能级态密度
2.2358
总磁矩
0.0000
μB

其他信息

原型 ID

AB4C8_1523_spg1

分解产物

ErHO ErH3 ErH2

计算时间

2025-06-16 01:46:29

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: agm097624873).

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 agm097624873
data_agm097624873
_cell_length_a     3.62226
_cell_length_b     6.37805
_cell_length_c     7.33068
_cell_angle_alpha  125.39352
_cell_angle_beta   90.00295
_cell_angle_gamma  89.99745
_cell_volume       138.06154
_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 0.00010 0.93646 0.98567 1.00000
  Er2 Er 0.99998 0.92824 0.46969 1.00000
  Er3 Er 0.49997 0.42849 0.97853 1.00000
  Er4 Er 0.50005 0.41725 0.47693 1.00000
  H1 H 0.00002 0.18034 0.36213 1.00000
  H2 H 0.00001 0.16674 0.83723 1.00000
  H3 H 0.99993 0.65201 0.10010 1.00000
  H4 H 0.50011 0.67319 0.84419 1.00000
  H5 H 0.00003 0.67093 0.59511 1.00000
  H6 H 0.49997 0.17902 0.61701 1.00000
  H7 H 0.49979 0.89313 0.24470 1.00000
  H8 H 0.49996 0.68731 0.38492 1.00000
  O1 O 0.50008 0.18691 0.10379 1.00000
获取直接链接