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U5FeHIr2

Alexandria ALEX

Alex-ID: agm006909074 · 空间群: Cmc2_1 (#36)

基础信息

化学式
U5FeHIr2
Alex-ID
agm006909074
元素数
4
位点数
18
空间群
Cmc2_1 (#36)
晶系
orthorhombic
体积
320.97
ų
晶胞参数 a
8.0731
Å
晶胞参数 b
8.0731
Å
晶胞参数 c
9.7147
Å
α 角
90.00
°
β 角
90.00
°
γ 角
149.54
°

组成

元素组成(原子分数)
组成信息
化学式
U5FeHIr2
U
10.00 · 55.6%
Fe
2.00 · 11.1%
H
2.00 · 11.1%
Ir
4.00 · 22.2%

能量与稳定性

凸包上方能量
0.1340
eV/atom
形成能
-0.2192
eV/atom
校正后总能量
-175.6757
eV
原始总能量
-175.6757
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0029
eV
费米能级态密度
33.0628
总磁矩
5.3790
μB

其他信息

原型 ID

ABC2D5_210_spg36

分解产物

U2FeIr UH3 U UIr

计算时间

2024-07-10 05:09:34.402107

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: agm006909074).

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 agm006909074
data_agm006909074
_cell_length_a     8.07313
_cell_length_b     8.07313
_cell_length_c     9.71465
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  149.53973
_cell_volume       320.97312
_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 0.62427 0.37573 0.98432 1.00000
  U2 U 0.27493 0.72507 0.17215 1.00000
  U3 U 0.50304 0.49696 0.31637 1.00000
  U4 U 0.71007 0.28993 0.32422 1.00000
  U5 U 0.04399 0.95601 0.47788 1.00000
  U6 U 0.37573 0.62427 0.48432 1.00000
  U7 U 0.72507 0.27493 0.67215 1.00000
  U8 U 0.49696 0.50304 0.81637 1.00000
  U9 U 0.28993 0.71007 0.82422 1.00000
  U10 U 0.95601 0.04399 0.97788 1.00000
  Fe1 Fe 0.22003 0.77997 0.50349 1.00000
  Fe2 Fe 0.77997 0.22003 0.00349 1.00000
  H1 H 0.39477 0.60523 0.98648 1.00000
  H2 H 0.60523 0.39477 0.48648 1.00000
  Ir1 Ir 0.08931 0.91069 0.17032 1.00000
  Ir2 Ir 0.89269 0.10731 0.24081 1.00000
  Ir3 Ir 0.91069 0.08931 0.67032 1.00000
  Ir4 Ir 0.10731 0.89269 0.74081 1.00000
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