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BaSrYPtO6

Alexandria ALEX

Alex-ID: agm011308655 · 空间群: Pc (#7)

基础信息

化学式
BaSrYPtO6
Alex-ID
agm011308655
元素数
5
位点数
20
空间群
Pc (#7)
晶系
monoclinic
体积
294.99
ų
晶胞参数 a
5.9271
Å
晶胞参数 b
5.9457
Å
晶胞参数 c
10.2405
Å
α 角
54.83
°
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
BaSrYPtO6
Ba
2.00 · 10.0%
Sr
2.00 · 10.0%
Y
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
0.0147
eV/atom
形成能
-2.6362
eV/atom
校正后总能量
-144.5489
eV
原始总能量
-136.1215
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0027
eV
费米能级态密度
15.6043
总磁矩
1.6201
μB

其他信息

原型 ID

ABCDE6_4_spg7

分解产物

Sr2YPtO6 Ba2YPtO6

计算时间

2024-03-07 11:28:06.522451

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: agm011308655).

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 agm011308655
data_agm011308655
_cell_length_a     5.92706
_cell_length_b     5.94575
_cell_length_c     10.24049
_cell_angle_alpha  54.82658
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       294.99044
_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
  Ba1 Ba 0.24128 0.24759 0.25068 1.00000
  Ba2 Ba 0.75872 0.24759 0.75068 1.00000
  Sr1 Sr 0.27295 0.75930 0.74846 1.00000
  Sr2 Sr 0.72705 0.75930 0.24846 1.00000
  Y1 Y 0.24621 0.49990 0.50029 1.00000
  Y2 Y 0.75379 0.49990 0.00029 1.00000
  Pt1 Pt 0.25140 0.99979 0.99976 1.00000
  Pt2 Pt 0.74860 0.99979 0.49976 1.00000
  O1 O 0.00854 0.18090 0.53140 1.00000
  O2 O 0.99146 0.18090 0.03140 1.00000
  O3 O 0.49780 0.80140 0.47406 1.00000
  O4 O 0.50220 0.80140 0.97406 1.00000
  O5 O 0.52169 0.22171 0.52605 1.00000
  O6 O 0.47831 0.22171 0.02605 1.00000
  O7 O 0.96325 0.77252 0.46876 1.00000
  O8 O 0.03675 0.77252 0.96876 1.00000
  O9 O 0.73786 0.71854 0.73681 1.00000
  O10 O 0.26214 0.71854 0.23681 1.00000
  O11 O 0.75319 0.29834 0.26372 1.00000
  O12 O 0.24681 0.29834 0.76372 1.00000
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