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AcCe3Pt2

Alexandria ALEX

Alex-ID: agm003425152 · 空间群: C2/m (#12)

基础信息

化学式
AcCe3Pt2
Alex-ID
agm003425152
元素数
3
位点数
12
空间群
C2/m (#12)
晶系
monoclinic
体积
318.35
ų
晶胞参数 a
4.7015
Å
晶胞参数 b
9.1405
Å
晶胞参数 c
8.5023
Å
α 角
114.71
°
β 角
90.00
°
γ 角
104.90
°

组成

元素组成(原子分数)
组成信息
化学式
AcCe3Pt2
Ac
2.00 · 16.7%
Ce
6.00 · 50.0%
Pt
4.00 · 33.3%

能量与稳定性

凸包上方能量
0.1216
eV/atom
形成能
-0.6271
eV/atom
校正后总能量
-75.6975
eV
原始总能量
-75.6974
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0086
eV
费米能级态密度
23.9919
总磁矩
-0.0235
μB

其他信息

原型 ID

AB2C3_851_spg12

分解产物

Ac4Pt3 CePt Ce

计算时间

2022-02-12 20:50:19.167130

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: agm003425152).

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 agm003425152
data_agm003425152
_cell_length_a     4.70145
_cell_length_b     9.14055
_cell_length_c     8.50232
_cell_angle_alpha  114.70906
_cell_angle_beta   90.00000
_cell_angle_gamma  104.90253
_cell_volume       318.34575
_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
  Ac1 Ac 0.85060 0.70121 0.95108 1.00000
  Ac2 Ac 0.14940 0.29879 0.04892 1.00000
  Ce1 Ce 0.30699 0.61397 0.56442 1.00000
  Ce2 Ce 0.95375 0.90750 0.62391 1.00000
  Ce3 Ce 0.60434 0.20868 0.64371 1.00000
  Ce4 Ce 0.39566 0.79132 0.35629 1.00000
  Ce5 Ce 0.04625 0.09250 0.37609 1.00000
  Ce6 Ce 0.69301 0.38603 0.43558 1.00000
  Pt1 Pt 0.49165 0.98329 0.83272 1.00000
  Pt2 Pt 0.50835 0.01671 0.16728 1.00000
  Pt3 Pt 0.79145 0.58289 0.25061 1.00000
  Pt4 Pt 0.20855 0.41711 0.74939 1.00000
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