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YPuF7

Alexandria ALEX

Alex-ID: agm024123122 · 空间群: P2_1 (#4)

基础信息

化学式
YPuF7
Alex-ID
agm024123122
元素数
3
位点数
18
空间群
P2_1 (#4)
晶系
monoclinic
体积
310.66
ų
晶胞参数 a
6.2421
Å
晶胞参数 b
6.0033
Å
晶胞参数 c
8.5287
Å
α 角
90.00
°
β 角
103.58
°
γ 角
90.00
°

组成

元素组成(原子分数)
组成信息
化学式
YPuF7
Y
2.00 · 11.1%
Pu
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
-4.1052
eV/atom
校正后总能量
-135.3721
eV
原始总能量
-135.3721
eV

电子结构

间接带隙
0.5743
eV
直接带隙
0.5764
eV
费米能级态密度
-1.2820
总磁矩
8.0000
μB

其他信息

原型 ID

ABC7_8_spg4

分解产物

YPuF7

计算时间

2025-01-04 05:25:36

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: agm024123122).

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 agm024123122
data_agm024123122
_cell_length_a     6.24211
_cell_length_b     6.00325
_cell_length_c     8.52870
_cell_angle_alpha  90.00000
_cell_angle_beta   103.58037
_cell_angle_gamma  90.00000
_cell_volume       310.66011
_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
  Y1 Y 0.64771 0.29705 0.68484 1.00000
  Y2 Y 0.35229 0.79705 0.31516 1.00000
  Pu1 Pu 0.81765 0.29639 0.22611 1.00000
  Pu2 Pu 0.18235 0.79639 0.77389 1.00000
  F1 F 0.50015 0.04933 0.49867 1.00000
  F2 F 0.49985 0.54933 0.50133 1.00000
  F3 F 0.91557 0.55870 0.75506 1.00000
  F4 F 0.08443 0.05870 0.24494 1.00000
  F5 F 0.92599 0.04593 0.75558 1.00000
  F6 F 0.07401 0.54593 0.24442 1.00000
  F7 F 0.43066 0.05438 0.79400 1.00000
  F8 F 0.56934 0.55438 0.20600 1.00000
  F9 F 0.77373 0.29797 0.96977 1.00000
  F10 F 0.22627 0.79797 0.03023 1.00000
  F11 F 0.86578 0.29954 0.48299 1.00000
  F12 F 0.13422 0.79954 0.51701 1.00000
  F13 F 0.41675 0.52464 0.79224 1.00000
  F14 F 0.58325 0.02464 0.20776 1.00000
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