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CeUF7

Alexandria ALEX

Alex-ID: agm024266450 · 空间群: P2_1 (#4)

基础信息

化学式
CeUF7
Alex-ID
agm024266450
元素数
3
位点数
18
空间群
P2_1 (#4)
晶系
monoclinic
体积
294.30
ų
晶胞参数 a
6.0953
Å
晶胞参数 b
5.9744
Å
晶胞参数 c
8.2813
Å
α 角
90.00
°
β 角
102.61
°
γ 角
90.00
°

组成

元素组成(原子分数)
组成信息
化学式
CeUF7
Ce
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
0.0286
eV/atom
形成能
-4.1172
eV/atom
校正后总能量
-128.4407
eV
原始总能量
-128.4407
eV

电子结构

间接带隙
0.0543
eV
直接带隙
0.0655
eV
费米能级态密度
25.1217
总磁矩
6.0004
μB

其他信息

原型 ID

ABC7_3_spg1

分解产物

CeU3F15 CeF3

计算时间

2025-02-02 02:40:44

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: agm024266450).

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 agm024266450
data_agm024266450
_cell_length_a     6.09534
_cell_length_b     5.97440
_cell_length_c     8.28131
_cell_angle_alpha  90.00000
_cell_angle_beta   102.60991
_cell_angle_gamma  90.00000
_cell_volume       294.29805
_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 0.64537 0.29373 0.71781 1.00000
  Ce2 Ce 0.35463 0.79373 0.28219 1.00000
  U1 U 0.85320 0.24399 0.27909 1.00000
  U2 U 0.14680 0.74399 0.72091 1.00000
  F1 F 0.59233 0.09918 0.45916 1.00000
  F2 F 0.40767 0.59918 0.54084 1.00000
  F3 F 0.83916 0.61949 0.80095 1.00000
  F4 F 0.16084 0.11949 0.19905 1.00000
  F5 F 0.95403 0.05565 0.75235 1.00000
  F6 F 0.04597 0.55565 0.24765 1.00000
  F7 F 0.44249 0.97094 0.75100 1.00000
  F8 F 0.55751 0.47094 0.24900 1.00000
  F9 F 0.75120 0.27295 0.00299 1.00000
  F10 F 0.24880 0.77295 0.99701 1.00000
  F11 F 0.92060 0.43910 0.53716 1.00000
  F12 F 0.07940 0.93910 0.46284 1.00000
  F13 F 0.32736 0.42563 0.80551 1.00000
  F14 F 0.67264 0.92563 0.19449 1.00000
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