导航

HEAS Data Platform · 材料科学计算数据库

Ce3Y2UP6

Alexandria ALEX

Alex-ID: agm030582371 · 空间群: C2/m (#12)

基础信息

化学式
Ce3Y2UP6
Alex-ID
agm030582371
元素数
4
位点数
12
空间群
C2/m (#12)
晶系
monoclinic
体积
279.38
ų
晶胞参数 a
9.0304
Å
晶胞参数 b
9.0304
Å
晶胞参数 c
8.0889
Å
α 角
76.99
°
β 角
103.01
°
γ 角
154.20
°

组成

元素组成(原子分数)
组成信息
化学式
Ce3Y2UP6
Ce
3.00 · 25.0%
Y
2.00 · 16.7%
U
1.00 · 8.3%
P
6.00 · 50.0%

能量与稳定性

凸包上方能量
0.0076
eV/atom
形成能
-1.4487
eV/atom
校正后总能量
-91.8597
eV
原始总能量
-91.8597
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0007
eV
费米能级态密度
18.1863
总磁矩
4.0258
μB

其他信息

原型 ID

AB2C3D6_201_spg12

分解产物

CeY2P3 CeP UP

计算时间

2025-01-21 19:02:40

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: agm030582371).

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 agm030582371
data_agm030582371
_cell_length_a     9.03042
_cell_length_b     9.03042
_cell_length_c     8.08889
_cell_angle_alpha  76.99359
_cell_angle_beta   103.00641
_cell_angle_gamma  154.19529
_cell_volume       279.38462
_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 0.50000 0.50000 0.50000 1.00000
  Ce2 Ce 0.16564 0.83436 0.33162 1.00000
  Ce3 Ce 0.83436 0.16564 0.66838 1.00000
  Y1 Y 0.83144 0.16856 0.16573 1.00000
  Y2 Y 0.16856 0.83144 0.83427 1.00000
  U1 U 0.50000 0.50000 0.00000 1.00000
  P1 P 0.66390 0.33610 0.07926 1.00000
  P2 P 0.66741 0.33259 0.58563 1.00000
  P3 P 0.33610 0.66390 0.92074 1.00000
  P4 P 0.00211 0.99789 0.75966 1.00000
  P5 P 0.99789 0.00211 0.24034 1.00000
  P6 P 0.33259 0.66741 0.41437 1.00000
获取直接链接