U5(B12Mo5)2

Alexandria ALEX

Alex-ID: agm003284091 · 空间群: Pmmn (#59)

Alexandria Database API

基础信息

化学式

U5(B12Mo5)2

Alex-ID

agm003284091

元素数

位点数

空间群

Pmmn (#59)

晶系

orthorhombic

体积

817.63

Å³

晶胞参数 a

3.1059

晶胞参数 b

14.6440

晶胞参数 c

17.9764

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

U5(B12Mo5)2

10.00 · 12.8%

48.00 · 61.5%

20.00 · 25.6%

能量与稳定性

凸包上方能量

0.0000

eV/atom

形成能

-0.5623

eV/atom

校正后总能量

-693.8825

原始总能量

-693.8825

电子结构

间接带隙

0.0000

直接带隙

0.0035

费米能级态密度

39.7855

总磁矩

0.7899

μB

其他信息

原型 ID

A5B10C24_0_spg59

分解产物

U5(B12Mo5)2

计算时间

2023-03-01 18:36:35.467089

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: agm003284091).

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 agm003284091
data_agm003284091
_cell_length_a     3.10593
_cell_length_b     14.64402
_cell_length_c     17.97642
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       817.62598
_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 0.00000 0.52577 0.61389 1.00000
  U2 U 0.50000 0.02209 0.50000 1.00000
  U3 U 0.50000 0.82395 0.75518 1.00000
  U4 U 0.00000 0.97791 0.00000 1.00000
  U5 U 0.50000 0.82395 0.24482 1.00000
  U6 U 0.50000 0.47423 0.88611 1.00000
  U7 U 0.00000 0.17605 0.25518 1.00000
  U8 U 0.50000 0.47423 0.11389 1.00000
  U9 U 0.00000 0.17605 0.74482 1.00000
  U10 U 0.00000 0.52577 0.38611 1.00000
  B1 B 0.50000 0.18803 0.13154 1.00000
  B2 B 0.00000 0.16798 0.50000 1.00000
  B3 B 0.50000 0.52770 0.73612 1.00000
  B4 B 0.00000 0.11149 0.59421 1.00000
  B5 B 0.50000 0.18803 0.86846 1.00000
  B6 B 0.00000 0.91323 0.85537 1.00000
  B7 B 0.00000 0.61356 0.91270 1.00000
  B8 B 0.00000 0.35885 0.19278 1.00000
  B9 B 0.50000 0.38644 0.41270 1.00000
  B10 B 0.00000 0.33753 0.37492 1.00000
  B11 B 0.00000 0.33753 0.62508 1.00000
  B12 B 0.50000 0.29637 0.82320 1.00000
  B13 B 0.00000 0.13509 0.90061 1.00000
  B14 B 0.00000 0.53946 0.00000 1.00000
  B15 B 0.00000 0.97849 0.77033 1.00000
  B16 B 0.00000 0.47230 0.76388 1.00000
  B17 B 0.50000 0.08677 0.64463 1.00000
  B18 B 0.50000 0.64115 0.30722 1.00000
  B19 B 0.00000 0.70363 0.67680 1.00000
  B20 B 0.00000 0.41869 0.00000 1.00000
  B21 B 0.50000 0.86491 0.40061 1.00000
  B22 B 0.50000 0.29637 0.17680 1.00000
  B23 B 0.00000 0.35885 0.80722 1.00000
  B24 B 0.00000 0.81197 0.36846 1.00000
  B25 B 0.00000 0.70363 0.32320 1.00000
  B26 B 0.50000 0.64115 0.69278 1.00000
  B27 B 0.00000 0.91323 0.14463 1.00000
  B28 B 0.50000 0.66247 0.87492 1.00000
  B29 B 0.50000 0.08677 0.35537 1.00000
  B30 B 0.00000 0.47230 0.23612 1.00000
  B31 B 0.50000 0.86491 0.59939 1.00000
  B32 B 0.50000 0.46054 0.50000 1.00000
  B33 B 0.00000 0.97849 0.22967 1.00000
  B34 B 0.00000 0.64102 0.50000 1.00000
  B35 B 0.50000 0.83202 0.00000 1.00000
  B36 B 0.00000 0.13509 0.09939 1.00000
  B37 B 0.50000 0.02151 0.72967 1.00000
  B38 B 0.50000 0.66247 0.12508 1.00000
  B39 B 0.50000 0.38644 0.58730 1.00000
  B40 B 0.50000 0.88851 0.09421 1.00000
  B41 B 0.50000 0.02151 0.27033 1.00000
  B42 B 0.00000 0.81197 0.63154 1.00000
  B43 B 0.00000 0.61356 0.08730 1.00000
  B44 B 0.00000 0.11149 0.40579 1.00000
  B45 B 0.50000 0.52770 0.26388 1.00000
  B46 B 0.50000 0.35898 0.00000 1.00000
  B47 B 0.50000 0.58131 0.50000 1.00000
  B48 B 0.50000 0.88851 0.90579 1.00000
  Mo1 Mo 0.00000 0.96704 0.64395 1.00000
  Mo2 Mo 0.50000 0.37192 0.71304 1.00000
  Mo3 Mo 0.00000 0.34645 0.50000 1.00000
  Mo4 Mo 0.50000 0.70983 0.57994 1.00000
  Mo5 Mo 0.50000 0.22568 0.41221 1.00000
  Mo6 Mo 0.00000 0.29017 0.92006 1.00000
  Mo7 Mo 0.00000 0.84526 0.50000 1.00000
  Mo8 Mo 0.00000 0.77432 0.91221 1.00000
  Mo9 Mo 0.50000 0.03296 0.14395 1.00000
  Mo10 Mo 0.50000 0.15474 0.00000 1.00000
  Mo11 Mo 0.50000 0.65355 0.00000 1.00000
  Mo12 Mo 0.00000 0.77432 0.08779 1.00000
  Mo13 Mo 0.00000 0.62808 0.21304 1.00000
  Mo14 Mo 0.00000 0.62808 0.78696 1.00000
  Mo15 Mo 0.50000 0.22568 0.58779 1.00000
  Mo16 Mo 0.00000 0.29017 0.07994 1.00000
  Mo17 Mo 0.50000 0.70983 0.42006 1.00000
  Mo18 Mo 0.50000 0.03296 0.85605 1.00000
  Mo19 Mo 0.50000 0.37192 0.28696 1.00000
  Mo20 Mo 0.00000 0.96704 0.35605 1.00000

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