U3B7Ir

Alexandria ALEX

Alex-ID: agm005995714 · 空间群: Cmcm (#63)

Alexandria Database API

基础信息

化学式

U3B7Ir

Alex-ID

agm005995714

元素数

位点数

空间群

Cmcm (#63)

晶系

orthorhombic

体积

252.62

Å³

晶胞参数 a

3.4274

晶胞参数 b

8.0344

晶胞参数 c

9.3897

α 角

90.00

β 角

90.00

γ 角

102.32

组成

元素组成（原子分数）

组成信息

化学式

U3B7Ir

6.00 · 27.3%

14.00 · 63.6%

2.00 · 9.1%

能量与稳定性

凸包上方能量

0.2036

eV/atom

形成能

-0.3574

eV/atom

校正后总能量

-186.7973

原始总能量

-186.7973

电子结构

间接带隙

0.0000

直接带隙

0.0016

费米能级态密度

30.2144

总磁矩

10.2094

μB

其他信息

原型 ID

AB3C7_38_spg63

分解产物

UB4 UB2 UIr3

计算时间

2023-08-11 13:30:57.320480

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: agm005995714).

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 | 拖拽旋转 · 滚轮缩放 · 右键平移

原始 CIF 数据

# CIF generated by HEAS from Alexandria entry agm005995714
data_agm005995714
_cell_length_a     3.42738
_cell_length_b     8.03442
_cell_length_c     9.38974
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  102.31544
_cell_volume       252.61566
_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 0.10796 0.21591 0.43476 1.00000
  U2 U 0.89204 0.78409 0.56524 1.00000
  U3 U 0.25727 0.51453 0.75000 1.00000
  U4 U 0.74273 0.48547 0.25000 1.00000
  U5 U 0.10796 0.21591 0.06524 1.00000
  U6 U 0.89204 0.78409 0.93476 1.00000
  B1 B 0.45855 0.91710 0.75000 1.00000
  B2 B 0.54145 0.08290 0.25000 1.00000
  B3 B 0.47907 0.95813 0.41139 1.00000
  B4 B 0.52093 0.04187 0.58861 1.00000
  B5 B 0.52093 0.04187 0.91139 1.00000
  B6 B 0.47907 0.95813 0.08861 1.00000
  B7 B 0.36342 0.72685 0.34916 1.00000
  B8 B 0.63658 0.27315 0.65084 1.00000
  B9 B 0.27367 0.54735 0.46776 1.00000
  B10 B 0.72633 0.45265 0.53224 1.00000
  B11 B 0.72633 0.45265 0.96776 1.00000
  B12 B 0.27367 0.54735 0.03224 1.00000
  B13 B 0.36342 0.72685 0.15084 1.00000
  B14 B 0.63658 0.27315 0.84916 1.00000
  Ir1 Ir 0.94239 0.88477 0.25000 1.00000
  Ir2 Ir 0.05761 0.11523 0.75000 1.00000

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