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HoUF7

Alexandria ALEX

Alex-ID: agm024280423 · 空间群: P2_1/m (#11)

基础信息

化学式
HoUF7
Alex-ID
agm024280423
元素数
3
位点数
18
空间群
P2_1/m (#11)
晶系
monoclinic
体积
312.35
ų
晶胞参数 a
6.2663
Å
晶胞参数 b
6.0055
Å
晶胞参数 c
8.5492
Å
α 角
90.00
°
β 角
103.86
°
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
0.0076
eV/atom
形成能
-4.2006
eV/atom
校正后总能量
-127.2319
eV
原始总能量
-127.2318
eV

电子结构

间接带隙
0.2311
eV
直接带隙
0.2319
eV
费米能级态密度
9.0628
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

2024-12-18 01:58:00

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: agm024280423).

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 agm024280423
data_agm024280423
_cell_length_a     6.26626
_cell_length_b     6.00545
_cell_length_c     8.54920
_cell_angle_alpha  90.00000
_cell_angle_beta   103.85983
_cell_angle_gamma  90.00000
_cell_volume       312.35411
_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 0.64570 0.29729 0.68336 1.00000
  Ho2 Ho 0.35430 0.79729 0.31664 1.00000
  U1 U 0.81788 0.29685 0.22604 1.00000
  U2 U 0.18212 0.79685 0.77396 1.00000
  F1 F 0.49969 0.04859 0.49936 1.00000
  F2 F 0.50031 0.54859 0.50064 1.00000
  F3 F 0.91297 0.55320 0.75420 1.00000
  F4 F 0.08703 0.05320 0.24580 1.00000
  F5 F 0.91539 0.04362 0.75367 1.00000
  F6 F 0.08461 0.54362 0.24633 1.00000
  F7 F 0.42796 0.06407 0.79151 1.00000
  F8 F 0.57204 0.56407 0.20849 1.00000
  F9 F 0.77405 0.29728 0.96881 1.00000
  F10 F 0.22595 0.79728 0.03119 1.00000
  F11 F 0.86162 0.29832 0.48404 1.00000
  F12 F 0.13838 0.79832 0.51596 1.00000
  F13 F 0.42321 0.52463 0.79087 1.00000
  F14 F 0.57679 0.02463 0.20913 1.00000
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