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Sr3YFe2(MoO6)2

Alexandria ALEX

Alex-ID: agm010714909 · 空间群: P1 (#1)

基础信息

化学式
Sr3YFe2(MoO6)2
Alex-ID
agm010714909
元素数
5
位点数
20
空间群
P1 (#1)
晶系
triclinic
体积
256.56
ų
晶胞参数 a
5.5990
Å
晶胞参数 b
5.7396
Å
晶胞参数 c
7.9840
Å
α 角
90.43
°
β 角
90.12
°
γ 角
90.29
°

组成

元素组成(原子分数)
组成信息
化学式
Sr3YFe2(MoO6)2
Sr
3.00 · 15.0%
Y
1.00 · 5.0%
Fe
2.00 · 10.0%
Mo
2.00 · 10.0%
O
12.00 · 60.0%

能量与稳定性

凸包上方能量
0.0172
eV/atom
形成能
-2.6989
eV/atom
校正后总能量
-163.5963
eV
原始总能量
-142.6409
eV

电子结构

间接带隙
1.2859
eV
直接带隙
1.5255
eV
费米能级态密度
-0.0004
总磁矩
10.9654
μB

其他信息

原型 ID

AB2C2D3E12_32_spg1

分解产物

Sr2FeMoO6 SrMoO3 FeO SrMoO4 Y2O3

计算时间

2024-04-08 01:55:04

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: agm010714909).

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 agm010714909
data_agm010714909
_cell_length_a     5.59896
_cell_length_b     5.73962
_cell_length_c     7.98404
_cell_angle_alpha  90.43160
_cell_angle_beta   90.11688
_cell_angle_gamma  90.29220
_cell_volume       256.56312
_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 0.01137 0.04336 0.25276 1.00000
  Sr2 Sr 0.49507 0.52909 0.25102 1.00000
  Sr3 Sr 0.99127 0.95977 0.74870 1.00000
  Y1 Y 0.51808 0.44394 0.74971 1.00000
  Fe1 Fe 0.00278 0.49953 0.50161 1.00000
  Fe2 Fe 0.50111 0.99173 0.99749 1.00000
  Mo1 Mo 0.00731 0.50030 0.99739 1.00000
  Mo2 Mo 0.49448 0.99677 0.50143 1.00000
  O1 O 0.77726 0.22841 0.54808 1.00000
  O2 O 0.28801 0.29044 0.02979 1.00000
  O3 O 0.20602 0.79133 0.46721 1.00000
  O4 O 0.69638 0.69528 0.94312 1.00000
  O5 O 0.28881 0.28633 0.46734 1.00000
  O6 O 0.79180 0.24061 0.94934 1.00000
  O7 O 0.69620 0.70275 0.55510 1.00000
  O8 O 0.18383 0.77986 0.03565 1.00000
  O9 O 0.93439 0.48480 0.25035 1.00000
  O10 O 0.43373 0.03750 0.73724 1.00000
  O11 O 0.11251 0.51643 0.74871 1.00000
  O12 O 0.56960 0.98177 0.26794 1.00000
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