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ErUF7

Alexandria ALEX

Alex-ID: agm024109411 · 空间群: P2_1/m (#11)

基础信息

化学式
ErUF7
Alex-ID
agm024109411
元素数
3
位点数
18
空间群
P2_1/m (#11)
晶系
monoclinic
体积
309.67
ų
晶胞参数 a
6.2498
Å
晶胞参数 b
5.9859
Å
晶胞参数 c
8.5277
Å
α 角
90.00
°
β 角
103.91
°
γ 角
90.00
°

组成

元素组成(原子分数)
组成信息
化学式
ErUF7
Er
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
0.0086
eV/atom
形成能
-4.2009
eV/atom
校正后总能量
-127.2065
eV
原始总能量
-127.2065
eV

电子结构

间接带隙
0.2339
eV
直接带隙
0.2351
eV
费米能级态密度
9.0448
总磁矩
4.0000
μB

其他信息

原型 ID

ABC7_8_spg4

分解产物

ErU3F15 ErF3

计算时间

2025-01-02 11:00:52

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: agm024109411).

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 agm024109411
data_agm024109411
_cell_length_a     6.24977
_cell_length_b     5.98586
_cell_length_c     8.52775
_cell_angle_alpha  90.00000
_cell_angle_beta   103.91337
_cell_angle_gamma  90.00000
_cell_volume       309.66509
_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
  Er1 Er 0.64491 0.29726 0.18312 1.00000
  Er2 Er 0.35509 0.79726 0.81688 1.00000
  U1 U 0.81876 0.29661 0.72646 1.00000
  U2 U 0.18124 0.79661 0.27354 1.00000
  F1 F 0.49981 0.04934 0.99883 1.00000
  F2 F 0.50019 0.54934 0.00117 1.00000
  F3 F 0.90954 0.55437 0.25471 1.00000
  F4 F 0.09046 0.05437 0.74529 1.00000
  F5 F 0.91498 0.04561 0.25383 1.00000
  F6 F 0.08502 0.54561 0.74617 1.00000
  F7 F 0.42982 0.06242 0.29108 1.00000
  F8 F 0.57018 0.56242 0.70892 1.00000
  F9 F 0.77280 0.29744 0.46853 1.00000
  F10 F 0.22720 0.79744 0.53147 1.00000
  F11 F 0.86234 0.29963 0.98512 1.00000
  F12 F 0.13766 0.79963 0.01488 1.00000
  F13 F 0.42045 0.52118 0.28981 1.00000
  F14 F 0.57955 0.02118 0.71019 1.00000
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