SrFeAs(O2F)2

Alexandria ALEX

Alex-ID: agm010873809 · 空间群: P2_1/c (#14)

Alexandria Database API

基础信息

化学式

SrFeAs(O2F)2

Alex-ID

agm010873809

元素数

位点数

空间群

P2_1/c (#14)

晶系

monoclinic

体积

482.45

Å³

晶胞参数 a

5.4604

晶胞参数 b

12.4883

晶胞参数 c

8.0536

α 角

90.00

β 角

118.54

γ 角

90.00

组成

元素组成（原子分数）

组成信息

化学式

SrFeAs(O2F)2

4.00 · 11.1%

16.00 · 44.4%

8.00 · 22.2%

能量与稳定性

凸包上方能量

0.0271

eV/atom

形成能

-2.5791

eV/atom

校正后总能量

-242.7503

原始总能量

-220.5817

电子结构

间接带隙

2.3179

直接带隙

2.3179

费米能级态密度

0.0000

总磁矩

19.8125

μB

其他信息

原型 ID

ABCD2E4_21_spg14

分解产物

SrFe2As2(O4F)2 SrF2

计算时间

2025-02-18 22:07:10.566121

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: agm010873809).

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 | 拖拽旋转 · 滚轮缩放 · 右键平移

原始 CIF 数据

# CIF generated by HEAS from Alexandria entry agm010873809
data_agm010873809
_cell_length_a     5.46041
_cell_length_b     12.48834
_cell_length_c     8.05356
_cell_angle_alpha  90.00000
_cell_angle_beta   118.53980
_cell_angle_gamma  90.00000
_cell_volume       482.44960
_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 0.85408 0.29850 0.30618 1.00000
  Sr2 Sr 0.14592 0.70150 0.69382 1.00000
  Sr3 Sr 0.14592 0.79850 0.19382 1.00000
  Sr4 Sr 0.85408 0.20150 0.80618 1.00000
  Fe1 Fe 0.00000 0.00000 0.50000 1.00000
  Fe2 Fe 0.00000 0.50000 0.00000 1.00000
  Fe3 Fe 0.50000 0.00000 0.00000 1.00000
  Fe4 Fe 0.50000 0.50000 0.50000 1.00000
  As1 As 0.36560 0.11052 0.30309 1.00000
  As2 As 0.63440 0.88948 0.69691 1.00000
  As3 As 0.63440 0.61052 0.19691 1.00000
  As4 As 0.36560 0.38948 0.80309 1.00000
  O1 O 0.25711 0.09497 0.47007 1.00000
  O2 O 0.74289 0.90503 0.52993 1.00000
  O3 O 0.74289 0.59497 0.02993 1.00000
  O4 O 0.25711 0.40503 0.97007 1.00000
  O5 O 0.27334 0.62832 0.06137 1.00000
  O6 O 0.72666 0.37168 0.93863 1.00000
  O7 O 0.72666 0.12832 0.43863 1.00000
  O8 O 0.27334 0.87168 0.56137 1.00000
  O9 O 0.31239 0.00012 0.15987 1.00000
  O10 O 0.68761 0.99988 0.84013 1.00000
  O11 O 0.68761 0.50012 0.34013 1.00000
  O12 O 0.31239 0.49988 0.65987 1.00000
  O13 O 0.20527 0.22017 0.17328 1.00000
  O14 O 0.79473 0.77983 0.82672 1.00000
  O15 O 0.79473 0.72017 0.32672 1.00000
  O16 O 0.20527 0.27983 0.67328 1.00000
  F1 F 0.37551 0.64927 0.44970 1.00000
  F2 F 0.62449 0.35073 0.55030 1.00000
  F3 F 0.62449 0.14927 0.05030 1.00000
  F4 F 0.37551 0.85073 0.94970 1.00000
  F5 F 0.14877 0.45056 0.27210 1.00000
  F6 F 0.85123 0.54944 0.72790 1.00000
  F7 F 0.85123 0.95056 0.22790 1.00000
  F8 F 0.14877 0.04944 0.77210 1.00000

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