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ErH4F8

Alexandria ALEX

Alex-ID: agm007336494 · 空间群: P-1 (#2)

基础信息

化学式
ErH4F8
Alex-ID
agm007336494
元素数
3
位点数
13
空间群
P-1 (#2)
晶系
triclinic
体积
153.07
ų
晶胞参数 a
3.9377
Å
晶胞参数 b
4.8212
Å
晶胞参数 c
8.7031
Å
α 角
93.16
°
β 角
82.96
°
γ 角
69.82
°

组成

元素组成(原子分数)
组成信息
化学式
ErH4F8
Er
1.00 · 7.7%
H
4.00 · 30.8%
F
8.00 · 61.5%

能量与稳定性

凸包上方能量
0.0906
eV/atom
形成能
-2.4815
eV/atom
校正后总能量
-61.1459
eV
原始总能量
-61.1459
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0153
eV
费米能级态密度
2.3378
总磁矩
1.0077
μB

其他信息

原型 ID

AB4C8_146_spg2

分解产物

ErH2F5 ErHF14 HF

计算时间

2024-03-05 13:08:38.936582

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: agm007336494).

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 agm007336494
data_agm007336494
_cell_length_a     3.93767
_cell_length_b     4.82115
_cell_length_c     8.70307
_cell_angle_alpha  93.16236
_cell_angle_beta   82.96429
_cell_angle_gamma  69.82307
_cell_volume       153.06929
_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 0.00000 0.00000 0.00000 1.00000
  H1 H 0.22175 0.72835 0.62208 1.00000
  H2 H 0.06509 0.44009 0.77983 1.00000
  H3 H 0.93491 0.55991 0.22017 1.00000
  H4 H 0.77825 0.27165 0.37792 1.00000
  F1 F 0.28136 0.74546 0.50687 1.00000
  F2 F 0.14109 0.68390 0.77625 1.00000
  F3 F 0.00095 0.24935 0.78670 1.00000
  F4 F 0.71864 0.25454 0.49313 1.00000
  F5 F 0.99905 0.75065 0.21330 1.00000
  F6 F 0.85891 0.31610 0.22375 1.00000
  F7 F 0.59144 0.74680 0.99695 1.00000
  F8 F 0.40856 0.25320 0.00305 1.00000
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