导航

HEAS Data Platform · 材料科学计算数据库

UInF7

Alexandria ALEX

Alex-ID: agm024204885 · 空间群: P2_1 (#4)

基础信息

化学式
UInF7
Alex-ID
agm024204885
元素数
3
位点数
18
空间群
P2_1 (#4)
晶系
monoclinic
体积
300.13
ų
晶胞参数 a
6.0913
Å
晶胞参数 b
6.0049
Å
晶胞参数 c
8.3862
Å
α 角
90.00
°
β 角
101.93
°
γ 角
90.00
°

组成

元素组成(原子分数)
组成信息
化学式
UInF7
U
2.00 · 11.1%
In
2.00 · 11.1%
F
14.00 · 77.8%

能量与稳定性

凸包上方能量
0.0081
eV/atom
形成能
-3.4704
eV/atom
校正后总能量
-110.4697
eV
原始总能量
-110.4697
eV

电子结构

间接带隙
0.1077
eV
直接带隙
0.1241
eV
费米能级态密度
9.8785
总磁矩
4.0000
μB

其他信息

原型 ID

ABC7_8_spg4

分解产物

UF5 UInF6 InF3

计算时间

2024-12-21 11:09:16

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: agm024204885).

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 agm024204885
data_agm024204885
_cell_length_a     6.09135
_cell_length_b     6.00490
_cell_length_c     8.38619
_cell_angle_alpha  90.00000
_cell_angle_beta   101.92915
_cell_angle_gamma  90.00000
_cell_volume       300.12511
_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
  U1 U 0.83679 0.24347 0.30315 1.00000
  U2 U 0.16321 0.74347 0.69685 1.00000
  In1 In 0.68891 0.24149 0.77113 1.00000
  In2 In 0.31109 0.74149 0.22887 1.00000
  F1 F 0.98409 0.51627 0.49370 1.00000
  F2 F 0.01591 0.01627 0.50630 1.00000
  F3 F 0.57708 0.50825 0.24231 1.00000
  F4 F 0.42292 0.00825 0.75769 1.00000
  F5 F 0.72085 0.24367 0.02316 1.00000
  F6 F 0.27915 0.74367 0.97684 1.00000
  F7 F 0.57411 0.98038 0.24732 1.00000
  F8 F 0.42589 0.48038 0.75268 1.00000
  F9 F 0.08644 0.47017 0.21021 1.00000
  F10 F 0.91356 0.97017 0.78979 1.00000
  F11 F 0.93604 0.49072 0.79458 1.00000
  F12 F 0.06396 0.99072 0.20542 1.00000
  F13 F 0.63712 0.24329 0.51723 1.00000
  F14 F 0.36288 0.74329 0.48277 1.00000
获取直接链接