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ErH6C

Alexandria ALEX

Alex-ID: agm076137701 · 空间群: P1 (#1)

基础信息

化学式
ErH6C
Alex-ID
agm076137701
元素数
3
位点数
8
空间群
P1 (#1)
晶系
triclinic
体积
67.74
ų
晶胞参数 a
3.7508
Å
晶胞参数 b
3.9008
Å
晶胞参数 c
5.2983
Å
α 角
87.32
°
β 角
89.40
°
γ 角
61.04
°

组成

元素组成(原子分数)
组成信息
化学式
ErH6C
Er
1.00 · 12.5%
H
6.00 · 75.0%
C
1.00 · 12.5%

能量与稳定性

凸包上方能量
0.3642
eV/atom
形成能
-0.1697
eV/atom
校正后总能量
-34.5824
eV
原始总能量
-34.5824
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
0.7587
总磁矩
0.0000
μB

其他信息

原型 ID

ABC6_253_spg12

分解产物

ErH3 H4C C

计算时间

2025-06-26 14:37:56

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: agm076137701).

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 agm076137701
data_agm076137701
_cell_length_a     3.75080
_cell_length_b     3.90084
_cell_length_c     5.29835
_cell_angle_alpha  87.31722
_cell_angle_beta   89.40201
_cell_angle_gamma  61.03641
_cell_volume       67.74488
_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 0.91207 0.82940 0.05779 1.00000
  H1 H 0.92948 0.12145 0.57752 1.00000
  H2 H 0.47011 0.71147 0.25467 1.00000
  H3 H 0.60327 0.89772 0.60680 1.00000
  H4 H 0.22617 0.20047 0.99419 1.00000
  H5 H 0.56238 0.52876 0.12419 1.00000
  H6 H 0.15548 0.59242 0.60368 1.00000
  C1 C 0.89104 0.86831 0.53117 1.00000
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