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EuHfF7

Alexandria ALEX

Alex-ID: agm005257548 · 空间群: P2_1 (#4)

基础信息

化学式
EuHfF7
Alex-ID
agm005257548
元素数
3
位点数
18
空间群
P2_1 (#4)
晶系
monoclinic
体积
298.74
ų
晶胞参数 a
5.8938
Å
晶胞参数 b
6.1703
Å
晶胞参数 c
8.4167
Å
α 角
77.42
°
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
EuHfF7
Eu
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
0.0000
eV/atom
形成能
-4.0470
eV/atom
校正后总能量
-133.1902
eV
原始总能量
-133.1902
eV

电子结构

间接带隙
0.0495
eV
直接带隙
0.0695
eV
费米能级态密度
31.4319
总磁矩
12.0000
μB

其他信息

原型 ID

ABC7_80_spg2

分解产物

EuHfF7

计算时间

2024-02-19 11:50:11

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: agm005257548).

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 agm005257548
data_agm005257548
_cell_length_a     5.89377
_cell_length_b     6.17034
_cell_length_c     8.41669
_cell_angle_alpha  77.42425
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       298.74268
_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
  Eu1 Eu 0.30028 0.15758 0.31117 1.00000
  Eu2 Eu 0.80028 0.84242 0.68883 1.00000
  Hf1 Hf 0.29335 0.31353 0.77646 1.00000
  Hf2 Hf 0.79335 0.68647 0.22354 1.00000
  F1 F 0.09542 0.95900 0.51688 1.00000
  F2 F 0.59542 0.04100 0.48312 1.00000
  F3 F 0.55882 0.44593 0.23525 1.00000
  F4 F 0.05882 0.55407 0.76475 1.00000
  F5 F 0.02704 0.44273 0.24488 1.00000
  F6 F 0.52704 0.55727 0.75512 1.00000
  F7 F 0.02799 0.92541 0.20897 1.00000
  F8 F 0.52799 0.07459 0.79103 1.00000
  F9 F 0.29853 0.26901 0.01900 1.00000
  F10 F 0.79853 0.73099 0.98100 1.00000
  F11 F 0.28839 0.35749 0.53292 1.00000
  F12 F 0.78839 0.64251 0.46708 1.00000
  F13 F 0.53380 0.90210 0.20862 1.00000
  F14 F 0.03380 0.09790 0.79138 1.00000
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