导航

HEAS Data Platform · 材料科学计算数据库

Ce3Er2PuP6

Alexandria ALEX

Alex-ID: agm040930552 · 空间群: C2/m (#12)

基础信息

化学式
Ce3Er2PuP6
Alex-ID
agm040930552
元素数
4
位点数
12
空间群
C2/m (#12)
晶系
monoclinic
体积
278.13
ų
晶胞参数 a
6.9901
Å
晶胞参数 b
6.9901
Å
晶胞参数 c
6.9741
Å
α 角
80.39
°
β 角
99.61
°
γ 角
59.99
°

组成

元素组成(原子分数)
组成信息
化学式
Ce3Er2PuP6
Ce
3.00 · 25.0%
Er
2.00 · 16.7%
Pu
1.00 · 8.3%
P
6.00 · 50.0%

能量与稳定性

凸包上方能量
0.0069
eV/atom
形成能
-1.4759
eV/atom
校正后总能量
-91.4295
eV
原始总能量
-91.4295
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0030
eV
费米能级态密度
21.7770
总磁矩
-6.7714
μB

其他信息

原型 ID

AB2C3D6_1_spg12

分解产物

CeEr5P6 CeP CePuP2

计算时间

2024-12-09 10:22:39

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: agm040930552).

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 agm040930552
data_agm040930552
_cell_length_a     6.99013
_cell_length_b     6.99013
_cell_length_c     6.97413
_cell_angle_alpha  80.38540
_cell_angle_beta   99.61460
_cell_angle_gamma  59.99047
_cell_volume       278.13103
_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 0.16690 0.16690 0.00000 1.00000
  Ce2 Ce 0.83310 0.83310 0.00000 1.00000
  Ce3 Ce 0.50000 0.50000 0.00000 1.00000
  Er1 Er 0.33330 0.33330 0.50000 1.00000
  Er2 Er 0.66670 0.66670 0.50000 1.00000
  Pu1 Pu 0.00000 0.00000 0.50000 1.00000
  P1 P 0.41481 0.91845 0.74468 1.00000
  P2 P 0.25185 0.74815 0.25594 1.00000
  P3 P 0.58519 0.08155 0.25532 1.00000
  P4 P 0.08155 0.58519 0.74468 1.00000
  P5 P 0.74815 0.25185 0.74406 1.00000
  P6 P 0.91845 0.41481 0.25532 1.00000
获取直接链接