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ErHfF7

Alexandria ALEX

Alex-ID: agm005238504 · 空间群: P2_1 (#4)

基础信息

化学式
ErHfF7
Alex-ID
agm005238504
元素数
3
位点数
18
空间群
P2_1 (#4)
晶系
monoclinic
体积
278.38
ų
晶胞参数 a
5.7781
Å
晶胞参数 b
6.0170
Å
晶胞参数 c
8.2286
Å
α 角
76.68
°
β 角
90.00
°
γ 角
90.00
°

组成

元素组成(原子分数)
组成信息
化学式
ErHfF7
Er
2.00 · 11.1%
Hf
2.00 · 11.1%
F
14.00 · 77.8%

能量与稳定性

凸包上方能量
0.0020
eV/atom
形成能
-4.3503
eV/atom
校正后总能量
-127.2260
eV
原始总能量
-127.2260
eV

电子结构

间接带隙
6.7356
eV
直接带隙
6.7396
eV
费米能级态密度
0.0000
总磁矩
0.1177
μB

其他信息

原型 ID

ABC7_80_spg2

分解产物

ErHfF7

计算时间

2024-02-19 11:50:14

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: agm005238504).

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 agm005238504
data_agm005238504
_cell_length_a     5.77810
_cell_length_b     6.01701
_cell_length_c     8.22860
_cell_angle_alpha  76.67672
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       278.38280
_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 0.29917 0.65164 0.81142 1.00000
  Er2 Er 0.79917 0.34836 0.18858 1.00000
  Hf1 Hf 0.29574 0.81811 0.27385 1.00000
  Hf2 Hf 0.79574 0.18189 0.72615 1.00000
  F1 F 0.06785 0.48228 0.00727 1.00000
  F2 F 0.56785 0.51772 0.99273 1.00000
  F3 F 0.55692 0.93403 0.73976 1.00000
  F4 F 0.05692 0.06597 0.26024 1.00000
  F5 F 0.03109 0.92886 0.74487 1.00000
  F6 F 0.53109 0.07114 0.25513 1.00000
  F7 F 0.04569 0.41853 0.70704 1.00000
  F8 F 0.54569 0.58147 0.29296 1.00000
  F9 F 0.29768 0.77022 0.52320 1.00000
  F10 F 0.79768 0.22978 0.47680 1.00000
  F11 F 0.29376 0.86450 0.02566 1.00000
  F12 F 0.79376 0.13550 0.97434 1.00000
  F13 F 0.53574 0.40906 0.70734 1.00000
  F14 F 0.03574 0.59094 0.29266 1.00000
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