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U2AlB2Ir4Ru

Alexandria ALEX

Alex-ID: agm011363420 · 空间群: P4/mbm (#127)

Alexandria Database API

基础信息

化学式
U2AlB2Ir4Ru
Alex-ID
agm011363420
元素数
5
位点数
20
空间群
P4/mbm (#127)
晶系
tetragonal
体积
291.07
ų
晶胞参数 a
9.8901
Å
晶胞参数 b
9.8901
Å
晶胞参数 c
2.9757
Å
α 角
90.00
°
β 角
90.00
°
γ 角
90.00
°

组成

元素组成（原子分数）
组成信息
化学式
U2AlB2Ir4Ru
U
4.00 · 20.0%
Al
2.00 · 10.0%
B
4.00 · 20.0%
Ir
8.00 · 40.0%
Ru
2.00 · 10.0%

能量与稳定性

凸包上方能量
0.1325
eV/atom
形成能
-0.5347
eV/atom
校正后总能量
-179.4879
eV
原始总能量
-179.4879
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0000
eV
费米能级态密度
21.8958
总磁矩
8.5208
μB

其他信息

原型 ID

ABC2D2E4_44_spg127

分解产物

UB4Ru UB2 UIr3 U2Ir5Ru Al6Ir5Ru

计算时间

2024-06-28 18:37:37.174844

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: agm011363420).

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 agm011363420
data_agm011363420
_cell_length_a     9.89009
_cell_length_b     9.89009
_cell_length_c     2.97574
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       291.06925
_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 0.67621 0.17621 0.00000 1.00000
  U2 U 0.32379 0.82379 0.00000 1.00000
  U3 U 0.17621 0.32379 0.00000 1.00000
  U4 U 0.82379 0.67621 0.00000 1.00000
  Al1 Al 0.50000 0.50000 0.00000 1.00000
  Al2 Al 0.00000 0.00000 0.00000 1.00000
  B1 B 0.12291 0.62291 0.00000 1.00000
  B2 B 0.87709 0.37709 0.00000 1.00000
  B3 B 0.62291 0.87709 0.00000 1.00000
  B4 B 0.37709 0.12291 0.00000 1.00000
  Ir1 Ir 0.56560 0.71552 0.50000 1.00000
  Ir2 Ir 0.43440 0.28448 0.50000 1.00000
  Ir3 Ir 0.06560 0.78448 0.50000 1.00000
  Ir4 Ir 0.93440 0.21552 0.50000 1.00000
  Ir5 Ir 0.28448 0.56560 0.50000 1.00000
  Ir6 Ir 0.71552 0.43440 0.50000 1.00000
  Ir7 Ir 0.21552 0.06560 0.50000 1.00000
  Ir8 Ir 0.78448 0.93440 0.50000 1.00000
  Ru1 Ru 0.50000 0.00000 0.50000 1.00000
  Ru2 Ru 0.00000 0.50000 0.50000 1.00000
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