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La2BiPtO5

Alexandria ALEX

Alex-ID: agm005144752 · 空间群: P4/mbm (#127)

Alexandria Database API

基础信息

化学式
La2BiPtO5
Alex-ID
agm005144752
元素数
4
位点数
18
空间群
P4/mbm (#127)
晶系
tetragonal
体积
283.82
ų
晶胞参数 a
5.7982
Å
晶胞参数 b
6.9964
Å
晶胞参数 c
6.9964
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
La2BiPtO5
La
4.00 · 22.2%
Bi
2.00 · 11.1%
Pt
2.00 · 11.1%
O
10.00 · 55.6%

能量与稳定性

凸包上方能量
0.3570
eV/atom
形成能
-2.3655
eV/atom
校正后总能量
-131.8095
eV
原始总能量
-124.7866
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0004
eV
费米能级态密度
7.2536
总磁矩
0.3191
μB

其他信息

原型 ID

ABC2D5_244_spg127

分解产物

La3Bi5O12 La5(PtO6)2 La2O3 Pt

计算时间

2023-01-17 13:11:40.373349

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: agm005144752).

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 agm005144752
data_agm005144752
_cell_length_a     5.79817
_cell_length_b     6.99637
_cell_length_c     6.99637
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       283.81568
_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
  La1 La 0.50000 0.67497 0.17497 1.00000
  La2 La 0.50000 0.17497 0.32503 1.00000
  La3 La 0.50000 0.82503 0.67497 1.00000
  La4 La 0.50000 0.32503 0.82503 1.00000
  Bi1 Bi 0.00000 0.50000 0.50000 1.00000
  Bi2 Bi 0.00000 0.00000 0.00000 1.00000
  Pt1 Pt 0.00000 0.00000 0.50000 1.00000
  Pt2 Pt 0.00000 0.50000 0.00000 1.00000
  O1 O 0.50000 0.50000 0.50000 1.00000
  O2 O 0.50000 0.00000 0.00000 1.00000
  O3 O 0.24957 0.14151 0.64151 1.00000
  O4 O 0.24957 0.85849 0.35849 1.00000
  O5 O 0.24957 0.35849 0.14151 1.00000
  O6 O 0.24957 0.64151 0.85849 1.00000
  O7 O 0.75043 0.14151 0.64151 1.00000
  O8 O 0.75043 0.64151 0.85849 1.00000
  O9 O 0.75043 0.85849 0.35849 1.00000
  O10 O 0.75043 0.35849 0.14151 1.00000
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