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CeUAs2

Alexandria ALEX

Alex-ID: agm014262191 · 空间群: P6_3/mmc (#194)

基础信息

化学式
CeUAs2
Alex-ID
agm014262191
元素数
3
位点数
8
空间群
P6_3/mmc (#194)
晶系
hexagonal
体积
202.48
ų
晶胞参数 a
4.0853
Å
晶胞参数 b
4.0853
Å
晶胞参数 c
14.0092
Å
α 角
90.00
°
β 角
90.00
°
γ 角
120.00
°

组成

元素组成(原子分数)
组成信息
化学式
CeUAs2
Ce
2.00 · 25.0%
U
2.00 · 25.0%
As
4.00 · 50.0%

能量与稳定性

凸包上方能量
0.0347
eV/atom
形成能
-1.0354
eV/atom
校正后总能量
-61.3251
eV
原始总能量
-61.3251
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0017
eV
费米能级态密度
20.5185
总磁矩
6.5801
μB

其他信息

原型 ID

ABC2_7543_spg63

分解产物

UAs CeAs

计算时间

2024-07-14 23:57:38.649252

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: agm014262191).

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 agm014262191
data_agm014262191
_cell_length_a     4.08527
_cell_length_b     4.08527
_cell_length_c     14.00923
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  120.00000
_cell_volume       202.48235
_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
  Ce1 Ce 0.66667 0.33333 0.25000 1.00000
  Ce2 Ce 0.33333 0.66667 0.75000 1.00000
  U1 U 0.00000 0.00000 0.50000 1.00000
  U2 U 0.00000 0.00000 0.00000 1.00000
  As1 As 0.33333 0.66667 0.38136 1.00000
  As2 As 0.66667 0.33333 0.88136 1.00000
  As3 As 0.66667 0.33333 0.61864 1.00000
  As4 As 0.33333 0.66667 0.11864 1.00000
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