Sr4Ga14O25
Alexandria ALEXAlex-ID: agm008003003 · 空间群: Pmma (#51)
基础信息
化学式
Sr4Ga14O25
Alex-ID
agm008003003
元素数
3
位点数
86
空间群
Pmma (#51)
晶系
orthorhombic
体积
1,166.26
ų
晶胞参数 a
5.1405
Å
晶胞参数 b
8.9024
Å
晶胞参数 c
25.4848
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
Sr4Ga14O25
Sr
8.00 · 9.3%
Ga
28.00 · 32.6%
O
50.00 · 58.1%
能量与稳定性
凸包上方能量
0.0132
eV/atom
形成能
-2.5124
eV/atom
校正后总能量
-562.3132
eV
原始总能量
-527.1988
eV
电子结构
间接带隙
2.4093
eV
直接带隙
2.4572
eV
费米能级态密度
0.0000
总磁矩
0.1652
μB
其他信息
原型 ID
A4B14C25_1_spg51
分解产物
Sr(GaO2)2 SrGa4O7
计算时间
2025-02-25 20:58:02.535641
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: agm008003003).
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
|
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原始 CIF 数据
# CIF generated by HEAS from Alexandria entry agm008003003
data_agm008003003
_cell_length_a 5.14055
_cell_length_b 8.90238
_cell_length_c 25.48477
_cell_angle_alpha 90.00000
_cell_angle_beta 90.00000
_cell_angle_gamma 90.00000
_cell_volume 1166.26182
_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 0.93927 0.00000 0.36061 1.00000
Sr2 Sr 0.93927 0.00000 0.13939 1.00000
Sr3 Sr 0.06073 0.00000 0.63939 1.00000
Sr4 Sr 0.06073 0.00000 0.86061 1.00000
Sr5 Sr 0.88840 0.50000 0.37962 1.00000
Sr6 Sr 0.88840 0.50000 0.12038 1.00000
Sr7 Sr 0.11160 0.50000 0.62038 1.00000
Sr8 Sr 0.11160 0.50000 0.87962 1.00000
Ga1 Ga 0.37656 0.69343 0.31619 1.00000
Ga2 Ga 0.37656 0.30657 0.18381 1.00000
Ga3 Ga 0.62344 0.69343 0.68381 1.00000
Ga4 Ga 0.62344 0.30657 0.81619 1.00000
Ga5 Ga 0.62344 0.30657 0.68381 1.00000
Ga6 Ga 0.62344 0.69343 0.81619 1.00000
Ga7 Ga 0.37656 0.30657 0.31619 1.00000
Ga8 Ga 0.37656 0.69343 0.18381 1.00000
Ga9 Ga 0.49052 0.82225 0.43377 1.00000
Ga10 Ga 0.49052 0.17775 0.06623 1.00000
Ga11 Ga 0.50948 0.82225 0.56623 1.00000
Ga12 Ga 0.50948 0.17775 0.93377 1.00000
Ga13 Ga 0.50948 0.17775 0.56623 1.00000
Ga14 Ga 0.50948 0.82225 0.93377 1.00000
Ga15 Ga 0.49052 0.17775 0.43377 1.00000
Ga16 Ga 0.49052 0.82225 0.06623 1.00000
Ga17 Ga 0.87770 0.79311 0.25000 1.00000
Ga18 Ga 0.87770 0.20689 0.25000 1.00000
Ga19 Ga 0.12230 0.79311 0.75000 1.00000
Ga20 Ga 0.12230 0.20689 0.75000 1.00000
Ga21 Ga 0.00000 0.66832 0.50000 1.00000
Ga22 Ga 0.00000 0.33168 0.00000 1.00000
Ga23 Ga 0.00000 0.33168 0.50000 1.00000
Ga24 Ga 0.00000 0.66832 0.00000 1.00000
Ga25 Ga 0.50000 0.50000 0.50000 1.00000
Ga26 Ga 0.50000 0.50000 0.00000 1.00000
Ga27 Ga 0.00000 0.00000 0.50000 1.00000
Ga28 Ga 0.00000 0.00000 0.00000 1.00000
O1 O 0.67797 0.65679 0.45530 1.00000
O2 O 0.67797 0.34321 0.04470 1.00000
O3 O 0.32203 0.65679 0.54470 1.00000
O4 O 0.32203 0.34321 0.95530 1.00000
O5 O 0.32203 0.34321 0.54470 1.00000
O6 O 0.32203 0.65679 0.95530 1.00000
O7 O 0.67797 0.34321 0.45530 1.00000
O8 O 0.67797 0.65679 0.04470 1.00000
O9 O 0.51458 0.83286 0.36105 1.00000
O10 O 0.51458 0.16714 0.13895 1.00000
O11 O 0.48542 0.83286 0.63895 1.00000
O12 O 0.48542 0.16714 0.86105 1.00000
O13 O 0.48542 0.16714 0.63895 1.00000
O14 O 0.48542 0.83286 0.86105 1.00000
O15 O 0.51458 0.16714 0.36105 1.00000
O16 O 0.51458 0.83286 0.13895 1.00000
O17 O 0.01822 0.72504 0.31290 1.00000
O18 O 0.01822 0.27496 0.18710 1.00000
O19 O 0.98178 0.72504 0.68710 1.00000
O20 O 0.98178 0.27496 0.81290 1.00000
O21 O 0.98178 0.27496 0.68710 1.00000
O22 O 0.98178 0.72504 0.81290 1.00000
O23 O 0.01822 0.27496 0.31290 1.00000
O24 O 0.01822 0.72504 0.18710 1.00000
O25 O 0.52998 0.72597 0.25000 1.00000
O26 O 0.52998 0.27403 0.25000 1.00000
O27 O 0.47002 0.72597 0.75000 1.00000
O28 O 0.47002 0.27403 0.75000 1.00000
O29 O 0.16937 0.50000 0.45979 1.00000
O30 O 0.16937 0.50000 0.04021 1.00000
O31 O 0.83063 0.50000 0.54021 1.00000
O32 O 0.83063 0.50000 0.95979 1.00000
O33 O 0.67820 0.00000 0.45035 1.00000
O34 O 0.67820 0.00000 0.04965 1.00000
O35 O 0.32180 0.00000 0.54965 1.00000
O36 O 0.32180 0.00000 0.95035 1.00000
O37 O 0.42957 0.50000 0.34076 1.00000
O38 O 0.42957 0.50000 0.15924 1.00000
O39 O 0.57043 0.50000 0.65924 1.00000
O40 O 0.57043 0.50000 0.84076 1.00000
O41 O 0.14316 0.83685 0.45456 1.00000
O42 O 0.14316 0.16315 0.04544 1.00000
O43 O 0.85684 0.83685 0.54544 1.00000
O44 O 0.85684 0.16315 0.95456 1.00000
O45 O 0.85684 0.16315 0.54544 1.00000
O46 O 0.85684 0.83685 0.95456 1.00000
O47 O 0.14316 0.16315 0.45456 1.00000
O48 O 0.14316 0.83685 0.04544 1.00000
O49 O 0.90912 0.00000 0.25000 1.00000
O50 O 0.09088 0.00000 0.75000 1.00000
