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Sr2CrFeAsO3

Alexandria ALEX

Alex-ID: agm005236331 · 空间群: P4/nmm (#129)

Alexandria Database API

基础信息

化学式
Sr2CrFeAsO3
Alex-ID
agm005236331
元素数
5
位点数
16
空间群
P4/nmm (#129)
晶系
tetragonal
体积
261.96
ų
晶胞参数 a
4.0022
Å
晶胞参数 b
4.0022
Å
晶胞参数 c
16.3547
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
Sr2CrFeAsO3
Sr
4.00 · 25.0%
Cr
2.00 · 12.5%
Fe
2.00 · 12.5%
As
2.00 · 12.5%
O
6.00 · 37.5%

能量与稳定性

凸包上方能量
1.7497
eV/atom
形成能
-1.8911
eV/atom
校正后总能量
-112.2359
eV
原始总能量
-98.5301
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0000
eV
费米能级态密度
1.3905
总磁矩
9.4187
μB

其他信息

原型 ID

ABCD2E3_7_spg129

分解产物

Sr(FeAs)2 SrAs Sr4Cr(FeO5)2 Cr

计算时间

2023-05-07 09:20:52.067372

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: agm005236331).

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 agm005236331
data_agm005236331
_cell_length_a     4.00220
_cell_length_b     4.00220
_cell_length_c     16.35472
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       261.96354
_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 0.50000 0.00000 0.79670 1.00000
  Sr2 Sr 0.00000 0.50000 0.20330 1.00000
  Sr3 Sr 0.50000 0.00000 0.58298 1.00000
  Sr4 Sr 0.00000 0.50000 0.41702 1.00000
  Cr1 Cr 0.00000 0.50000 0.68315 1.00000
  Cr2 Cr 0.50000 0.00000 0.31685 1.00000
  Fe1 Fe 0.50000 0.50000 0.00000 1.00000
  Fe2 Fe 0.00000 0.00000 0.00000 1.00000
  As1 As 0.00000 0.50000 0.89891 1.00000
  As2 As 0.50000 0.00000 0.10109 1.00000
  O1 O 0.50000 0.50000 0.69960 1.00000
  O2 O 0.00000 0.00000 0.69960 1.00000
  O3 O 0.00000 0.00000 0.30040 1.00000
  O4 O 0.50000 0.50000 0.30040 1.00000
  O5 O 0.00000 0.50000 0.56647 1.00000
  O6 O 0.50000 0.00000 0.43353 1.00000
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