导航

HEAS Data Platform · 材料科学计算数据库

ErNbH8

Alexandria ALEX

Alex-ID: agm081663186 · 空间群: C2 (#5)

基础信息

化学式
ErNbH8
Alex-ID
agm081663186
元素数
3
位点数
10
空间群
C2 (#5)
晶系
monoclinic
体积
79.00
ų
晶胞参数 a
5.6487
Å
晶胞参数 b
5.0510
Å
晶胞参数 c
4.9013
Å
α 角
45.92
°
β 角
56.69
°
γ 角
54.19
°

组成

元素组成(原子分数)
组成信息
化学式
ErNbH8
Er
1.00 · 10.0%
Nb
1.00 · 10.0%
H
8.00 · 80.0%

能量与稳定性

凸包上方能量
0.0785
eV/atom
形成能
-0.3074
eV/atom
校正后总能量
-43.6249
eV
原始总能量
-43.6249
eV

电子结构

间接带隙
2.1778
eV
直接带隙
2.3851
eV
费米能级态密度
0.0000
总磁矩
0.0000
μB

其他信息

原型 ID

ABC8_48_spg160

分解产物

ErH3 NbH2 H2

计算时间

2025-05-27 08:22:54

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: agm081663186).

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 agm081663186
data_agm081663186
_cell_length_a     5.64867
_cell_length_b     5.05101
_cell_length_c     4.90133
_cell_angle_alpha  45.92148
_cell_angle_beta   56.68607
_cell_angle_gamma  54.18539
_cell_volume       79.00233
_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 0.93541 0.01464 0.11462 1.00000
  Nb1 Nb 0.48394 0.46607 0.56606 1.00000
  H1 H 0.40637 0.04353 0.14339 1.00000
  H2 H 0.43666 0.57588 0.16200 1.00000
  H3 H 0.52767 0.06851 0.58919 1.00000
  H4 H 0.81473 0.48911 0.16866 1.00000
  H5 H 0.22821 0.72187 0.82166 1.00000
  H6 H 0.82532 0.06198 0.67623 1.00000
  H7 H 0.73878 0.55342 0.60494 1.00000
  H8 H 0.10292 0.50499 0.65325 1.00000
获取直接链接