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CeHoF7

Alexandria ALEX

Alex-ID: agm024210883 · 空间群: P2_1 (#4)

基础信息

化学式
CeHoF7
Alex-ID
agm024210883
元素数
3
位点数
18
空间群
P2_1 (#4)
晶系
monoclinic
体积
309.93
ų
晶胞参数 a
5.9907
Å
晶胞参数 b
6.2492
Å
晶胞参数 c
8.5183
Å
α 角
76.37
°
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
CeHoF7
Ce
2.00 · 11.1%
Ho
2.00 · 11.1%
F
14.00 · 77.8%

能量与稳定性

凸包上方能量
0.0015
eV/atom
形成能
-4.2669
eV/atom
校正后总能量
-117.7168
eV
原始总能量
-117.7168
eV

电子结构

间接带隙
2.2723
eV
直接带隙
2.2729
eV
费米能级态密度
0.0000
总磁矩
0.1441
μB

其他信息

原型 ID

ABC7_8_spg4

分解产物

Ce3HoF15 HoF3

计算时间

2024-11-15 15:48:31.983265

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: agm024210883).

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 agm024210883
data_agm024210883
_cell_length_a     5.99069
_cell_length_b     6.24919
_cell_length_c     8.51835
_cell_angle_alpha  76.37468
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       309.92634
_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
  Ce1 Ce 0.70372 0.18085 0.22600 1.00000
  Ce2 Ce 0.20372 0.81915 0.77400 1.00000
  Ho1 Ho 0.70266 0.35428 0.68340 1.00000
  Ho2 Ho 0.20266 0.64572 0.31660 1.00000
  F1 F 0.94932 0.50062 0.49823 1.00000
  F2 F 0.44932 0.49938 0.50177 1.00000
  F3 F 0.44161 0.09035 0.75464 1.00000
  F4 F 0.94161 0.90965 0.24536 1.00000
  F5 F 0.95574 0.08223 0.75407 1.00000
  F6 F 0.45574 0.91777 0.24593 1.00000
  F7 F 0.94203 0.57095 0.79147 1.00000
  F8 F 0.44203 0.42905 0.20853 1.00000
  F9 F 0.70105 0.22960 0.96723 1.00000
  F10 F 0.20105 0.77040 0.03277 1.00000
  F11 F 0.69977 0.13734 0.48497 1.00000
  F12 F 0.19977 0.86266 0.51503 1.00000
  F13 F 0.48044 0.58632 0.78926 1.00000
  F14 F 0.98044 0.41368 0.21074 1.00000
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