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Sr(ErH4)2

Alexandria ALEX

Alex-ID: agm006397441 · 空间群: Immm (#71)

基础信息

化学式
Sr(ErH4)2
Alex-ID
agm006397441
元素数
3
位点数
11
空间群
Immm (#71)
晶系
orthorhombic
体积
108.57
ų
晶胞参数 a
6.4135
Å
晶胞参数 b
6.4135
Å
晶胞参数 c
6.4135
Å
α 角
147.00
°
β 角
130.29
°
γ 角
60.97
°

组成

元素组成(原子分数)
组成信息
化学式
Sr(ErH4)2
Sr
1.00 · 9.1%
Er
2.00 · 18.2%
H
8.00 · 72.7%

能量与稳定性

凸包上方能量
0.0387
eV/atom
形成能
-0.6547
eV/atom
校正后总能量
-43.9344
eV
原始总能量
-43.9343
eV

电子结构

间接带隙
1.1982
eV
直接带隙
2.0522
eV
费米能级态密度
-0.0005
总磁矩
0.0000
μB

其他信息

原型 ID

AB2C8_126_spg42

分解产物

ErH3 SrH2

计算时间

2024-08-14 09:46:33.739910

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: agm006397441).

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 agm006397441
data_agm006397441
_cell_length_a     6.41353
_cell_length_b     6.41353
_cell_length_c     6.41353
_cell_angle_alpha  146.99610
_cell_angle_beta   130.29143
_cell_angle_gamma  60.96727
_cell_volume       108.56960
_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 0.50000 0.00000 0.50000 1.00000
  Er1 Er 0.81983 0.31983 0.50000 1.00000
  Er2 Er 0.18017 0.68017 0.50000 1.00000
  H1 H 0.61644 0.83519 0.78125 1.00000
  H2 H 0.94607 0.16481 0.78125 1.00000
  H3 H 0.32663 0.32663 0.00000 1.00000
  H4 H 0.19826 0.50000 0.69826 1.00000
  H5 H 0.67337 0.67337 0.00000 1.00000
  H6 H 0.05393 0.83519 0.21875 1.00000
  H7 H 0.38356 0.16481 0.21875 1.00000
  H8 H 0.80174 0.50000 0.30174 1.00000
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