导航

HEAS Data Platform · 材料科学计算数据库

Ce4Pu2Au5

Alexandria ALEX

Alex-ID: agm005672970 · 空间群: Pbam (#55)

Alexandria Database API

基础信息

化学式
Ce4Pu2Au5
Alex-ID
agm005672970
元素数
3
位点数
22
空间群
Pbam (#55)
晶系
orthorhombic
体积
534.40
ų
晶胞参数 a
3.7830
Å
晶胞参数 b
7.7863
Å
晶胞参数 c
18.1426
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
Ce4Pu2Au5
Ce
8.00 · 36.4%
Pu
4.00 · 18.2%
Au
10.00 · 45.5%

能量与稳定性

凸包上方能量
0.0718
eV/atom
形成能
-0.4802
eV/atom
校正后总能量
-148.1364
eV
原始总能量
-148.1364
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0019
eV
费米能级态密度
47.5196
总磁矩
29.9515
μB

其他信息

原型 ID

A2B4C5_653_spg55

分解产物

CePuAu2 Pu CeAu

计算时间

2023-06-21 22:26:11.886436

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: agm005672970).

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 agm005672970
data_agm005672970
_cell_length_a     3.78300
_cell_length_b     7.78625
_cell_length_c     18.14264
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       534.39827
_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 0.29092 0.56606 1.00000
  Ce2 Ce 0.50000 0.70908 0.43394 1.00000
  Ce3 Ce 0.50000 0.79092 0.93394 1.00000
  Ce4 Ce 0.50000 0.20908 0.06606 1.00000
  Ce5 Ce 0.50000 0.38072 0.85515 1.00000
  Ce6 Ce 0.50000 0.61928 0.14485 1.00000
  Ce7 Ce 0.50000 0.88072 0.64485 1.00000
  Ce8 Ce 0.50000 0.11928 0.35515 1.00000
  Pu1 Pu 0.50000 0.48542 0.30433 1.00000
  Pu2 Pu 0.50000 0.51458 0.69567 1.00000
  Pu3 Pu 0.50000 0.98542 0.19567 1.00000
  Pu4 Pu 0.50000 0.01458 0.80433 1.00000
  Au1 Au 0.00000 0.50000 0.00000 1.00000
  Au2 Au 0.00000 0.00000 0.50000 1.00000
  Au3 Au 0.00000 0.29600 0.20409 1.00000
  Au4 Au 0.00000 0.70400 0.79591 1.00000
  Au5 Au 0.00000 0.79600 0.29591 1.00000
  Au6 Au 0.00000 0.20400 0.70409 1.00000
  Au7 Au 0.00000 0.37964 0.43508 1.00000
  Au8 Au 0.00000 0.62036 0.56492 1.00000
  Au9 Au 0.00000 0.87964 0.06492 1.00000
  Au10 Au 0.00000 0.12036 0.93508 1.00000
获取直接链接