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U(BOs)2

Alexandria ALEX

Alex-ID: agm002199719 · 空间群: Fddd (#70)

基础信息

化学式
U(BOs)2
Alex-ID
agm002199719
元素数
3
位点数
10
空间群
Fddd (#70)
晶系
orthorhombic
体积
146.42
ų
晶胞参数 a
5.5479
Å
晶胞参数 b
5.5479
Å
晶胞参数 c
5.9685
Å
α 角
109.51
°
β 角
109.51
°
γ 角
106.32
°

组成

元素组成(原子分数)
组成信息
化学式
U(BOs)2
Os
4.00 · 40.0%
B
4.00 · 40.0%
U
2.00 · 20.0%

能量与稳定性

凸包上方能量
0.1436
eV/atom
形成能
-0.2516
eV/atom
校正后总能量
-96.7213
eV
原始总能量
-96.7213
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
16.8263
总磁矩
4.0826
μB

其他信息

原型 ID

AB2C2_172_spg15

分解产物

UB4Os U2BOs6 UB2

计算时间

2018-07-09 07:24:28

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: agm002199719).

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 agm002199719
data_agm002199719
_cell_length_a     5.54787
_cell_length_b     5.54789
_cell_length_c     5.96848
_cell_angle_alpha  109.50622
_cell_angle_beta   109.50943
_cell_angle_gamma  106.32250
_cell_volume       146.42318
_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
  Os1 Os 0.76353 0.51378 0.02698 1.00000
  Os2 Os 0.51379 0.76353 0.52698 1.00000
  Os3 Os 0.23647 0.48622 0.97302 1.00000
  Os4 Os 0.48621 0.23647 0.47302 1.00000
  B1 B 0.81442 0.18558 0.75001 1.00000
  B2 B 0.56462 0.43539 0.25001 1.00000
  B3 B 0.43538 0.56461 0.74999 1.00000
  B4 B 0.18558 0.81442 0.24999 1.00000
  U1 U 0.12479 0.87522 0.75000 1.00000
  U2 U 0.87521 0.12478 0.25000 1.00000
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