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CePrF7

Alexandria ALEX

Alex-ID: agm024226167 · 空间群: P2_1 (#4)

基础信息

化学式
CePrF7
Alex-ID
agm024226167
元素数
3
位点数
18
空间群
P2_1 (#4)
晶系
monoclinic
体积
342.19
ų
晶胞参数 a
6.2067
Å
晶胞参数 b
6.4502
Å
晶胞参数 c
8.7756
Å
α 角
76.91
°
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
CePrF7
Ce
2.00 · 11.1%
Pr
2.00 · 11.1%
F
14.00 · 77.8%

能量与稳定性

凸包上方能量
0.0039
eV/atom
形成能
-4.2440
eV/atom
校正后总能量
-117.7154
eV
原始总能量
-117.7154
eV

电子结构

间接带隙
2.3485
eV
直接带隙
2.3491
eV
费米能级态密度
0.0000
总磁矩
0.1482
μB

其他信息

原型 ID

ABC7_8_spg4

分解产物

Ce3PrF15 PrF3

计算时间

2024-11-09 19:49:59.499258

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: agm024226167).

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 agm024226167
data_agm024226167
_cell_length_a     6.20670
_cell_length_b     6.45021
_cell_length_c     8.77557
_cell_angle_alpha  76.90535
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       342.19019
_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 0.70359 0.18525 0.72556 1.00000
  Ce2 Ce 0.20359 0.81475 0.27444 1.00000
  Pr1 Pr 0.70202 0.34868 0.18773 1.00000
  Pr2 Pr 0.20202 0.65132 0.81227 1.00000
  F1 F 0.94225 0.50844 0.99568 1.00000
  F2 F 0.44225 0.49156 0.00432 1.00000
  F3 F 0.44254 0.06806 0.25661 1.00000
  F4 F 0.94254 0.93194 0.74339 1.00000
  F5 F 0.96493 0.06968 0.25424 1.00000
  F6 F 0.46493 0.93032 0.74576 1.00000
  F7 F 0.94897 0.57584 0.29397 1.00000
  F8 F 0.44897 0.42416 0.70603 1.00000
  F9 F 0.70186 0.22621 0.47385 1.00000
  F10 F 0.20186 0.77379 0.52615 1.00000
  F11 F 0.70372 0.14072 0.97741 1.00000
  F12 F 0.20372 0.85928 0.02259 1.00000
  F13 F 0.46649 0.58389 0.29404 1.00000
  F14 F 0.96649 0.41611 0.70596 1.00000
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