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Sr2AcFeO5

Alexandria ALEX

Alex-ID: agm005175808 · 空间群: I4/mcm (#140)

基础信息

化学式
Sr2AcFeO5
Alex-ID
agm005175808
元素数
4
位点数
18
空间群
I4/mcm (#140)
晶系
tetragonal
体积
274.13
ų
晶胞参数 a
6.8773
Å
晶胞参数 b
6.8773
Å
晶胞参数 c
7.5657
Å
α 角
117.03
°
β 角
117.03
°
γ 角
90.00
°

组成

元素组成(原子分数)
组成信息
化学式
Sr2AcFeO5
Sr
4.00 · 22.2%
Ac
2.00 · 11.1%
Fe
2.00 · 11.1%
O
10.00 · 55.6%

能量与稳定性

凸包上方能量
0.0535
eV/atom
形成能
-2.9338
eV/atom
校正后总能量
-134.2909
eV
原始总能量
-121.8020
eV

电子结构

间接带隙
2.4389
eV
直接带隙
2.5031
eV
费米能级态密度
0.0000
总磁矩
9.9448
μB

其他信息

原型 ID

ABC2D5_41_spg140

分解产物

SrAcFeO4 SrO

计算时间

2023-01-17 11:32:21.089533

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: agm005175808).

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 agm005175808
data_agm005175808
_cell_length_a     6.87725
_cell_length_b     6.87725
_cell_length_c     7.56575
_cell_angle_alpha  117.03271
_cell_angle_beta   117.03271
_cell_angle_gamma  90.00000
_cell_volume       274.12561
_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 0.17254 0.32746 0.00000 1.00000
  Sr2 Sr 0.67254 0.17254 1.00000 1.00000
  Sr3 Sr 0.32746 0.82746 0.00000 1.00000
  Sr4 Sr 0.82746 0.67254 0.00000 1.00000
  Ac1 Ac 0.25000 0.25000 0.50000 1.00000
  Ac2 Ac 0.75000 0.75000 0.50000 1.00000
  Fe1 Fe 0.25000 0.75000 0.50000 1.00000
  Fe2 Fe 0.75000 0.25000 0.50000 1.00000
  O1 O 0.99827 0.49827 0.30285 1.00000
  O2 O 0.69542 0.19542 0.69715 1.00000
  O3 O 0.00173 0.50173 0.69715 1.00000
  O4 O 0.19542 0.00173 0.69715 1.00000
  O5 O 0.50173 0.69542 0.69715 1.00000
  O6 O 0.80458 0.99827 0.30285 1.00000
  O7 O 0.49827 0.30458 0.30285 1.00000
  O8 O 0.30458 0.80458 0.30285 1.00000
  O9 O 0.50000 0.50000 0.00000 1.00000
  O10 O 0.00000 0.00000 0.00000 1.00000
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