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UB2Pt2C

Alexandria ALEX

Alex-ID: agm002136830 · 空间群: I4/mmm (#139)

基础信息

化学式
UB2Pt2C
Alex-ID
agm002136830
元素数
4
位点数
6
空间群
I4/mmm (#139)
晶系
tetragonal
体积
77.28
ų
晶胞参数 a
3.7583
Å
晶胞参数 b
3.7583
Å
晶胞参数 c
6.0822
Å
α 角
107.99
°
β 角
107.99
°
γ 角
89.99
°

组成

元素组成(原子分数)
组成信息
化学式
UB2Pt2C
C
1.00 · 16.7%
B
2.00 · 33.3%
U
1.00 · 16.7%
Pt
2.00 · 33.3%

能量与稳定性

凸包上方能量
0.0778
eV/atom
形成能
-0.4010
eV/atom
校正后总能量
-48.4492
eV
原始总能量
-48.4492
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0012
eV
费米能级态密度
5.5733
总磁矩
1.9242
μB

其他信息

原型 ID

ABC2D2_10_spg139

分解产物

UB4 UB12 UPt3 C

计算时间

2018-05-22 12:30:56

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: agm002136830).

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 agm002136830
data_agm002136830
_cell_length_a     3.75832
_cell_length_b     3.75832
_cell_length_c     6.08217
_cell_angle_alpha  107.99210
_cell_angle_beta   107.99210
_cell_angle_gamma  89.98849
_cell_volume       77.28217
_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
  C1 C 0.50000 0.50000 0.00000 1.00000
  B1 B 0.36428 0.36428 0.72853 1.00000
  B2 B 0.63572 0.63572 0.27147 1.00000
  U1 U 0.00000 0.00000 0.00000 1.00000
  Pt1 Pt 0.25003 0.74997 0.50000 1.00000
  Pt2 Pt 0.74997 0.25003 0.50000 1.00000
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