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CePuPa14

Alexandria ALEX

Alex-ID: agm005806565 · 空间群: P4/mmm (#123)

Alexandria Database API

基础信息

化学式
CePuPa14
Alex-ID
agm005806565
元素数
3
位点数
16
空间群
P4/mmm (#123)
晶系
tetragonal
体积
401.12
ų
晶胞参数 a
6.6360
Å
晶胞参数 b
6.6360
Å
晶胞参数 c
9.1089
Å
α 角
90.00
°
β 角
90.00
°
γ 角
90.00
°

组成

元素组成（原子分数）
组成信息
化学式
CePuPa14
Ce
1.00 · 6.3%
Pu
1.00 · 6.3%
Pa
14.00 · 87.5%

能量与稳定性

凸包上方能量
0.0213
eV/atom
形成能
0.0181
eV/atom
校正后总能量
-152.9583
eV
原始总能量
-152.9583
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0000
eV
费米能级态密度
28.5092
总磁矩
3.7965
μB

其他信息

原型 ID

ABC14_14_spg123

分解产物

Ce6Pu Pu Pa

计算时间

2023-07-18 18:30:29.400310

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: agm005806565).

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 agm005806565
data_agm005806565
_cell_length_a     6.63595
_cell_length_b     6.63595
_cell_length_c     9.10892
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00146
_cell_volume       401.11937
_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 0.37516 0.62484 0.00000 1.00000
  Pu1 Pu 0.87472 0.12528 0.00000 1.00000
  Pa1 Pa 0.37494 0.62506 0.50000 1.00000
  Pa2 Pa 0.87510 0.12490 0.50000 1.00000
  Pa3 Pa 0.87511 0.62514 0.00000 1.00000
  Pa4 Pa 0.87501 0.62496 0.50000 1.00000
  Pa5 Pa 0.37486 0.12489 0.00000 1.00000
  Pa6 Pa 0.37504 0.12499 0.50000 1.00000
  Pa7 Pa 0.62616 0.87612 0.75069 1.00000
  Pa8 Pa 0.62616 0.87612 0.24931 1.00000
  Pa9 Pa 0.12388 0.37384 0.75069 1.00000
  Pa10 Pa 0.12388 0.37384 0.24931 1.00000
  Pa11 Pa 0.12392 0.87608 0.75075 1.00000
  Pa12 Pa 0.12392 0.87608 0.24925 1.00000
  Pa13 Pa 0.62609 0.37391 0.75064 1.00000
  Pa14 Pa 0.62609 0.37391 0.24936 1.00000
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