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SrErNiH12

Alexandria ALEX

Alex-ID: agm095397490 · 空间群: P1 (#1)

基础信息

化学式
SrErNiH12
Alex-ID
agm095397490
元素数
4
位点数
15
空间群
P1 (#1)
晶系
triclinic
体积
151.85
ų
晶胞参数 a
7.9594
Å
晶胞参数 b
4.7997
Å
晶胞参数 c
4.7261
Å
α 角
120.17
°
β 角
87.02
°
γ 角
102.77
°

组成

元素组成(原子分数)
组成信息
化学式
SrErNiH12
Sr
1.00 · 6.7%
Er
1.00 · 6.7%
Ni
1.00 · 6.7%
H
12.00 · 80.0%

能量与稳定性

凸包上方能量
0.0912
eV/atom
形成能
-0.2882
eV/atom
校正后总能量
-55.2358
eV
原始总能量
-55.2358
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
2.3985
总磁矩
0.0000
μB

其他信息

原型 ID

ABCD12_20_spg1

分解产物

SrNiH5 ErH3 H2

计算时间

2025-06-14 10:20:24

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: agm095397490).

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 agm095397490
data_agm095397490
_cell_length_a     7.95943
_cell_length_b     4.79971
_cell_length_c     4.72605
_cell_angle_alpha  120.17355
_cell_angle_beta   87.01530
_cell_angle_gamma  102.77139
_cell_volume       151.85087
_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
  Sr1 Sr 0.78553 0.28884 0.68747 1.00000
  Er1 Er 0.08836 0.09004 0.06902 1.00000
  Ni1 Ni 0.98666 0.70424 0.38431 1.00000
  H1 H 0.09512 0.58721 0.57190 1.00000
  H2 H 0.11232 0.07653 0.55721 1.00000
  H3 H 0.10523 0.59175 0.07538 1.00000
  H4 H 0.86202 0.31604 0.19109 1.00000
  H5 H 0.87136 0.82781 0.19592 1.00000
  H6 H 0.86362 0.82313 0.70047 1.00000
  H7 H 0.51916 0.60799 0.88763 1.00000
  H8 H 0.32343 0.26396 0.42342 1.00000
  H9 H 0.43847 0.98209 0.62584 1.00000
  H10 H 0.47045 0.84666 0.47259 1.00000
  H11 H 0.37610 0.27058 0.27650 1.00000
  H12 H 0.60220 0.72312 0.88126 1.00000
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