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HoPd4F12

Alexandria ALEX

Alex-ID: agm099423948 · 空间群: P1 (#1)

基础信息

化学式
HoPd4F12
Alex-ID
agm099423948
元素数
3
位点数
17
空间群
P1 (#1)
晶系
triclinic
体积
280.93
ų
晶胞参数 a
4.0546
Å
晶胞参数 b
7.9015
Å
晶胞参数 c
8.9153
Å
α 角
100.02
°
β 角
90.47
°
γ 角
87.20
°

组成

元素组成(原子分数)
组成信息
化学式
HoPd4F12
Ho
1.00 · 5.9%
Pd
4.00 · 23.5%
F
12.00 · 70.6%

能量与稳定性

凸包上方能量
0.0762
eV/atom
形成能
-2.1241
eV/atom
校正后总能量
-78.5056
eV
原始总能量
-78.5056
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0373
eV
费米能级态密度
9.0298
总磁矩
1.3821
μB

其他信息

原型 ID

AB4C12_480_spg1

分解产物

PdF2 PdF3 HoF3

计算时间

2025-04-22 03:48:23

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: agm099423948).

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 agm099423948
data_agm099423948
_cell_length_a     4.05462
_cell_length_b     7.90147
_cell_length_c     8.91529
_cell_angle_alpha  100.01581
_cell_angle_beta   90.46600
_cell_angle_gamma  87.19892
_cell_volume       280.93419
_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 0.74377 0.21591 0.27222 1.00000
  Pd1 Pd 0.75842 0.11454 0.83145 1.00000
  Pd2 Pd 0.98343 0.80214 0.94590 1.00000
  Pd3 Pd 0.15791 0.94837 0.49101 1.00000
  Pd4 Pd 0.37777 0.53488 0.61278 1.00000
  F1 F 0.73324 0.26833 0.03244 1.00000
  F2 F 0.48758 0.76776 0.95488 1.00000
  F3 F 0.03111 0.18993 0.49241 1.00000
  F4 F 0.24636 0.69558 0.46807 1.00000
  F5 F 0.52589 0.98366 0.35137 1.00000
  F6 F 0.71242 0.45199 0.45119 1.00000
  F7 F 0.26205 0.07700 0.83431 1.00000
  F8 F 0.49725 0.36098 0.73806 1.00000
  F9 F 0.23829 0.30191 0.24451 1.00000
  F10 F 0.97417 0.97116 0.13973 1.00000
  F11 F 0.77604 0.94170 0.63493 1.00000
  F12 F 0.99430 0.62416 0.75473 1.00000
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