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PrUF7

Alexandria ALEX

Alex-ID: agm024260144 · 空间群: P2_1/m (#11)

基础信息

化学式
PrUF7
Alex-ID
agm024260144
元素数
3
位点数
18
空间群
P2_1/m (#11)
晶系
monoclinic
体积
344.61
ų
晶胞参数 a
6.4629
Å
晶胞参数 b
6.2200
Å
晶胞参数 c
8.7968
Å
α 角
90.00
°
β 角
102.97
°
γ 角
90.00
°

组成

元素组成(原子分数)
组成信息
化学式
PrUF7
Pr
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
0.0154
eV/atom
形成能
-4.1769
eV/atom
校正后总能量
-127.2167
eV
原始总能量
-127.2167
eV

电子结构

间接带隙
0.1839
eV
直接带隙
0.1839
eV
费米能级态密度
10.2504
总磁矩
4.0000
μB

其他信息

原型 ID

ABC7_80_spg2

分解产物

PrU3F15 PrF3

计算时间

2024-12-10 19:44:34

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: agm024260144).

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 agm024260144
data_agm024260144
_cell_length_a     6.46292
_cell_length_b     6.21999
_cell_length_c     8.79682
_cell_angle_alpha  90.00000
_cell_angle_beta   102.96510
_cell_angle_gamma  90.00000
_cell_volume       344.61082
_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
  Pr1 Pr 0.15042 0.29721 0.68748 1.00000
  Pr2 Pr 0.84958 0.79721 0.31252 1.00000
  U1 U 0.31479 0.29661 0.22529 1.00000
  U2 U 0.68521 0.79661 0.77471 1.00000
  F1 F 0.99867 0.04984 0.49846 1.00000
  F2 F 0.00133 0.54984 0.50154 1.00000
  F3 F 0.42972 0.55656 0.75551 1.00000
  F4 F 0.57028 0.05656 0.24449 1.00000
  F5 F 0.43006 0.03755 0.75437 1.00000
  F6 F 0.56994 0.53755 0.24563 1.00000
  F7 F 0.92291 0.05541 0.79433 1.00000
  F8 F 0.07709 0.55541 0.20567 1.00000
  F9 F 0.27541 0.29668 0.97470 1.00000
  F10 F 0.72459 0.79668 0.02530 1.00000
  F11 F 0.35893 0.29789 0.47630 1.00000
  F12 F 0.64107 0.79789 0.52370 1.00000
  F13 F 0.92032 0.53503 0.79523 1.00000
  F14 F 0.07968 0.03503 0.20477 1.00000
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