导航

HEAS Data Platform · 材料科学计算数据库

Ce3Pm2PaAs6

Alexandria ALEX

Alex-ID: agm034693502 · 空间群: C2/m (#12)

Alexandria Database API

基础信息

化学式
Ce3Pm2PaAs6
Alex-ID
agm034693502
元素数
4
位点数
12
空间群
C2/m (#12)
晶系
monoclinic
体积
314.75
ų
晶胞参数 a
9.3914
Å
晶胞参数 b
9.3914
Å
晶胞参数 c
8.4084
Å
α 角
77.12
°
β 角
102.88
°
γ 角
154.15
°

组成

元素组成（原子分数）
组成信息
化学式
Ce3Pm2PaAs6
Ce
3.00 · 25.0%
Pm
2.00 · 16.7%
Pa
1.00 · 8.3%
As
6.00 · 50.0%

能量与稳定性

凸包上方能量
0.0064
eV/atom
形成能
-1.3993
eV/atom
校正后总能量
-81.4903
eV
原始总能量
-81.4903
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0048
eV
费米能级态密度
20.0324
总磁矩
2.6358
μB

其他信息

原型 ID

AB2C3D6_521_spg12

分解产物

Ce5PaAs6 Pm5PaAs6

计算时间

2025-02-22 17:37:26

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: agm034693502).

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 agm034693502
data_agm034693502
_cell_length_a     9.39136
_cell_length_b     9.39136
_cell_length_c     8.40845
_cell_angle_alpha  77.12381
_cell_angle_beta   102.87619
_cell_angle_gamma  154.15321
_cell_volume       314.75077
_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 0.16672 0.83328 0.33433 1.00000
  Ce3 Ce 0.83328 0.16672 0.66567 1.00000
  Pm1 Pm 0.16826 0.83174 0.83392 1.00000
  Pm2 Pm 0.83174 0.16826 0.16608 1.00000
  Pa1 Pa 0.50000 0.50000 0.00000 1.00000
  As1 As 0.66263 0.33737 0.08348 1.00000
  As2 As 0.33307 0.66693 0.41837 1.00000
  As3 As 0.33737 0.66263 0.91652 1.00000
  As4 As 0.99966 0.00034 0.24147 1.00000
  As5 As 0.00034 0.99966 0.75853 1.00000
  As6 As 0.66693 0.33307 0.58163 1.00000
获取直接链接