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SrYTaFeO6

Alexandria ALEX

Alex-ID: agm011503133 · 空间群: P1 (#1)

基础信息

化学式
SrYTaFeO6
Alex-ID
agm011503133
元素数
5
位点数
10
空间群
P1 (#1)
晶系
triclinic
体积
130.57
ų
晶胞参数 a
5.6531
Å
晶胞参数 b
5.6926
Å
晶胞参数 c
5.6932
Å
α 角
119.56
°
β 角
119.07
°
γ 角
91.42
°

组成

元素组成(原子分数)
组成信息
化学式
SrYTaFeO6
Sr
1.00 · 10.0%
Y
1.00 · 10.0%
Ta
1.00 · 10.0%
Fe
1.00 · 10.0%
O
6.00 · 60.0%

能量与稳定性

凸包上方能量
0.0346
eV/atom
形成能
-3.2203
eV/atom
校正后总能量
-90.4206
eV
原始总能量
-83.4739
eV

电子结构

间接带隙
2.8839
eV
直接带隙
2.9719
eV
费米能级态密度
0.0000
总磁矩
4.0002
μB

其他信息

原型 ID

ABCDE6_0_spg216

分解产物

Sr2Ta2O7 Y2O3 FeO

计算时间

2025-02-21 17:05:42

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: agm011503133).

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 agm011503133
data_agm011503133
_cell_length_a     5.65310
_cell_length_b     5.69257
_cell_length_c     5.69320
_cell_angle_alpha  119.56496
_cell_angle_beta   119.07012
_cell_angle_gamma  91.42442
_cell_volume       130.57313
_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
  Sr1 Sr 0.24076 0.74386 0.50191 1.00000
  Y1 Y 0.78252 0.22182 0.50221 1.00000
  Ta1 Ta 0.50144 0.50101 0.00231 1.00000
  Fe1 Fe 0.99936 0.99445 0.99526 1.00000
  O1 O 0.79290 0.81393 0.10829 1.00000
  O2 O 0.17340 0.65066 0.86080 1.00000
  O3 O 0.40392 0.27576 0.53978 1.00000
  O4 O 0.64933 0.78740 0.46847 1.00000
  O5 O 0.76874 0.30234 0.12854 1.00000
  O6 O 0.18764 0.20878 0.89241 1.00000
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