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Sr2CaAlO4F

Alexandria ALEX

Alex-ID: agm005282623 · 空间群: Fmmm (#69)

基础信息

化学式
Sr2CaAlO4F
Alex-ID
agm005282623
元素数
5
位点数
18
空间群
Fmmm (#69)
晶系
orthorhombic
体积
249.22
ų
晶胞参数 a
7.3362
Å
晶胞参数 b
7.2495
Å
晶胞参数 c
6.7090
Å
α 角
63.27
°
β 角
61.96
°
γ 角
54.77
°

组成

元素组成(原子分数)
组成信息
化学式
Sr2CaAlO4F
Sr
4.00 · 22.2%
Ca
2.00 · 11.1%
Al
2.00 · 11.1%
O
8.00 · 44.4%
F
2.00 · 11.1%

能量与稳定性

凸包上方能量
0.0342
eV/atom
形成能
-3.4523
eV/atom
校正后总能量
-122.9008
eV
原始总能量
-117.2825
eV

电子结构

间接带隙
4.2223
eV
直接带隙
4.5860
eV
费米能级态密度
0.0000
总磁矩
0.0000
μB

其他信息

原型 ID

ABCD2E4_52_spg69

分解产物

Sr6Al7O16F SrO CaO SrF2

计算时间

2023-05-07 17:20:35.374346

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: agm005282623).

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 agm005282623
data_agm005282623
_cell_length_a     7.33619
_cell_length_b     7.24947
_cell_length_c     6.70897
_cell_angle_alpha  63.27440
_cell_angle_beta   61.95918
_cell_angle_gamma  54.76642
_cell_volume       249.22001
_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 0.25000 0.25000 0.25000 1.00000
  Sr2 Sr 0.75000 0.75000 0.75000 1.00000
  Sr3 Sr 0.66849 0.33151 0.66849 1.00000
  Sr4 Sr 0.33151 0.66849 0.33151 1.00000
  Ca1 Ca 0.83060 0.16940 0.16940 1.00000
  Ca2 Ca 0.16940 0.83060 0.83060 1.00000
  Al1 Al 0.74956 0.74956 0.25044 1.00000
  Al2 Al 0.25044 0.25044 0.74956 1.00000
  O1 O 0.28611 0.00552 0.99448 1.00000
  O2 O 0.00552 0.28611 0.71389 1.00000
  O3 O 0.49799 0.79233 0.50201 1.00000
  O4 O 0.79233 0.49799 0.20767 1.00000
  O5 O 0.71389 0.99448 0.00552 1.00000
  O6 O 0.99448 0.71389 0.28611 1.00000
  O7 O 0.50201 0.20767 0.49799 1.00000
  O8 O 0.20767 0.50201 0.79233 1.00000
  F1 F 0.00000 0.00000 0.50000 1.00000
  F2 F 0.50000 0.50000 0.00000 1.00000
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