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HoMnF7

Alexandria ALEX

Alex-ID: agm024234702 · 空间群: P2_1 (#4)

基础信息

化学式
HoMnF7
Alex-ID
agm024234702
元素数
3
位点数
18
空间群
P2_1 (#4)
晶系
monoclinic
体积
250.32
ų
晶胞参数 a
5.5021
Å
晶胞参数 b
5.8484
Å
晶胞参数 c
7.9837
Å
α 角
77.00
°
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
HoMnF7
Ho
2.00 · 11.1%
Mn
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
-3.3888
eV/atom
校正后总能量
-108.3818
eV
原始总能量
-105.0201
eV

电子结构

间接带隙
2.2077
eV
直接带隙
2.2479
eV
费米能级态密度
0.0000
总磁矩
5.9315
μB

其他信息

原型 ID

ABC7_8_spg4

分解产物

HoMnF7

计算时间

2024-09-26 05:59:38.043742

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: agm024234702).

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 agm024234702
data_agm024234702
_cell_length_a     5.50213
_cell_length_b     5.84839
_cell_length_c     7.98374
_cell_angle_alpha  77.00148
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       250.32266
_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 0.76308 0.65875 0.80970 1.00000
  Ho2 Ho 0.26308 0.34125 0.19030 1.00000
  Mn1 Mn 0.75131 0.81166 0.27699 1.00000
  Mn2 Mn 0.25131 0.18834 0.72301 1.00000
  F1 F 0.74018 0.86456 0.04207 1.00000
  F2 F 0.24018 0.13544 0.95793 1.00000
  F3 F 0.49867 0.59888 0.29909 1.00000
  F4 F 0.99867 0.40112 0.70091 1.00000
  F5 F 0.97648 0.57490 0.29443 1.00000
  F6 F 0.47648 0.42510 0.70557 1.00000
  F7 F 0.99128 0.04002 0.25760 1.00000
  F8 F 0.49128 0.95998 0.74240 1.00000
  F9 F 0.75899 0.77124 0.51267 1.00000
  F10 F 0.25899 0.22876 0.48733 1.00000
  F11 F 0.57418 0.44281 0.02218 1.00000
  F12 F 0.07418 0.55719 0.97782 1.00000
  F13 F 0.52156 0.04226 0.27124 1.00000
  F14 F 0.02156 0.95774 0.72876 1.00000
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