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CaPrFePtO6

Alexandria ALEX

Alex-ID: agm011204792 · 空间群: Pc (#7)

基础信息

化学式
CaPrFePtO6
Alex-ID
agm011204792
元素数
5
位点数
20
空间群
Pc (#7)
晶系
monoclinic
体积
244.98
ų
晶胞参数 a
5.6759
Å
晶胞参数 b
5.5012
Å
晶胞参数 c
9.5999
Å
α 角
54.81
°
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
CaPrFePtO6
Ca
2.00 · 10.0%
Pr
2.00 · 10.0%
Fe
2.00 · 10.0%
Pt
2.00 · 10.0%
O
12.00 · 60.0%

能量与稳定性

凸包上方能量
0.0044
eV/atom
形成能
-2.4246
eV/atom
校正后总能量
-150.6637
eV
原始总能量
-136.7702
eV

电子结构

间接带隙
0.9227
eV
直接带隙
0.9349
eV
费米能级态密度
-0.0338
总磁矩
9.9513
μB

其他信息

原型 ID

ABCDE6_32_spg7

分解产物

Ca6PtO8 PrFeO3 Ca2Pt3O8

计算时间

2024-07-31 05:56:36.252438

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: agm011204792).

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 agm011204792
data_agm011204792
_cell_length_a     5.67593
_cell_length_b     5.50122
_cell_length_c     9.59989
_cell_angle_alpha  54.81364
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       244.98234
_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
  Ca1 Ca 0.19285 0.26298 0.25095 1.00000
  Ca2 Ca 0.80715 0.26298 0.75095 1.00000
  Pr1 Pr 0.30632 0.73527 0.75025 1.00000
  Pr2 Pr 0.69368 0.73527 0.25025 1.00000
  Fe1 Fe 0.75471 0.50060 0.99926 1.00000
  Fe2 Fe 0.24529 0.50060 0.49926 1.00000
  Pt1 Pt 0.75111 0.99936 0.50029 1.00000
  Pt2 Pt 0.24889 0.99936 0.00029 1.00000
  O1 O 0.78075 0.15913 0.24830 1.00000
  O2 O 0.21925 0.15913 0.74830 1.00000
  O3 O 0.72340 0.84607 0.75137 1.00000
  O4 O 0.27660 0.84607 0.25137 1.00000
  O5 O 0.04763 0.75049 0.54763 1.00000
  O6 O 0.95237 0.75049 0.04763 1.00000
  O7 O 0.45198 0.25059 0.45032 1.00000
  O8 O 0.54802 0.25059 0.95032 1.00000
  O9 O 0.95717 0.34797 0.45041 1.00000
  O10 O 0.04283 0.34797 0.95041 1.00000
  O11 O 0.54536 0.64754 0.55122 1.00000
  O12 O 0.45464 0.64754 0.05122 1.00000
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