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HoUF7

Alexandria ALEX

Alex-ID: agm024283975 · 空间群: P2_1 (#4)

基础信息

化学式
HoUF7
Alex-ID
agm024283975
元素数
3
位点数
18
空间群
P2_1 (#4)
晶系
monoclinic
体积
315.91
ų
晶胞参数 a
6.2034
Å
晶胞参数 b
6.1070
Å
晶胞参数 c
8.5298
Å
α 角
90.00
°
β 角
102.15
°
γ 角
90.00
°

组成

元素组成(原子分数)
组成信息
化学式
HoUF7
Ho
2.00 · 11.1%
U
2.00 · 11.1%
F
14.00 · 77.8%

能量与稳定性

凸包上方能量
0.0148
eV/atom
形成能
-4.1934
eV/atom
校正后总能量
-127.1022
eV
原始总能量
-127.1022
eV

电子结构

间接带隙
0.1096
eV
直接带隙
0.1096
eV
费米能级态密度
9.6064
总磁矩
4.0000
μB

其他信息

原型 ID

ABC7_8_spg4

分解产物

HoU3F15 HoF3

计算时间

2025-01-10 16:04:32

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: agm024283975).

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 agm024283975
data_agm024283975
_cell_length_a     6.20340
_cell_length_b     6.10704
_cell_length_c     8.52981
_cell_angle_alpha  90.00000
_cell_angle_beta   102.14623
_cell_angle_gamma  90.00000
_cell_volume       315.91317
_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
  Ho1 Ho 0.31489 0.29589 0.72796 1.00000
  Ho2 Ho 0.68511 0.79589 0.27204 1.00000
  U1 U 0.15858 0.29728 0.19404 1.00000
  U2 U 0.84142 0.79728 0.80596 1.00000
  F1 F 0.98927 0.06301 0.99528 1.00000
  F2 F 0.01073 0.56301 0.00472 1.00000
  F3 F 0.41335 0.56012 0.25556 1.00000
  F4 F 0.58665 0.06012 0.74444 1.00000
  F5 F 0.41456 0.03456 0.25153 1.00000
  F6 F 0.58544 0.53456 0.74847 1.00000
  F7 F 0.92993 0.05398 0.28853 1.00000
  F8 F 0.07007 0.55398 0.71147 1.00000
  F9 F 0.27138 0.29756 0.46982 1.00000
  F10 F 0.72862 0.79756 0.53018 1.00000
  F11 F 0.35544 0.29804 0.98693 1.00000
  F12 F 0.64456 0.79804 0.01307 1.00000
  F13 F 0.91411 0.52282 0.28520 1.00000
  F14 F 0.08589 0.02282 0.71480 1.00000
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