U3FeB7

Alexandria ALEX

Alex-ID: agm005997291 · 空间群: Cmcm (#63)

Alexandria Database API

基础信息

化学式

U3FeB7

Alex-ID

agm005997291

元素数

位点数

空间群

Cmcm (#63)

晶系

orthorhombic

体积

238.24

Å³

晶胞参数 a

3.2432

晶胞参数 b

8.0468

晶胞参数 c

9.3203

α 角

90.00

β 角

90.00

γ 角

101.63

组成

元素组成（原子分数）

组成信息

化学式

U3FeB7

6.00 · 27.3%

2.00 · 9.1%

14.00 · 63.6%

能量与稳定性

凸包上方能量

0.1772

eV/atom

形成能

-0.3802

eV/atom

校正后总能量

-186.5039

原始总能量

-186.5039

电子结构

间接带隙

0.0000

直接带隙

0.0084

费米能级态密度

28.8331

总磁矩

5.1788

μB

其他信息

原型 ID

AB3C7_38_spg63

分解产物

UFe3B2 UFeB4 UB2

计算时间

2023-08-11 13:47:12.552062

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: agm005997291).

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 agm005997291
data_agm005997291
_cell_length_a     3.24315
_cell_length_b     8.04683
_cell_length_c     9.32032
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  101.62571
_cell_volume       238.24344
_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 0.10753 0.21507 0.43252 1.00000
  U2 U 0.89247 0.78493 0.56748 1.00000
  U3 U 0.25230 0.50461 0.75000 1.00000
  U4 U 0.74770 0.49539 0.25000 1.00000
  U5 U 0.10753 0.21507 0.06748 1.00000
  U6 U 0.89247 0.78493 0.93252 1.00000
  Fe1 Fe 0.94212 0.88423 0.25000 1.00000
  Fe2 Fe 0.05788 0.11577 0.75000 1.00000
  B1 B 0.46596 0.93192 0.75000 1.00000
  B2 B 0.53404 0.06808 0.25000 1.00000
  B3 B 0.47591 0.95182 0.40709 1.00000
  B4 B 0.52409 0.04818 0.59291 1.00000
  B5 B 0.52409 0.04818 0.90709 1.00000
  B6 B 0.47591 0.95182 0.09291 1.00000
  B7 B 0.36642 0.73283 0.34739 1.00000
  B8 B 0.63358 0.26717 0.65261 1.00000
  B9 B 0.27291 0.54582 0.46808 1.00000
  B10 B 0.72709 0.45418 0.53192 1.00000
  B11 B 0.72709 0.45418 0.96808 1.00000
  B12 B 0.27291 0.54582 0.03192 1.00000
  B13 B 0.36642 0.73283 0.15261 1.00000
  B14 B 0.63358 0.26717 0.84739 1.00000

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