Sr2Nb2O7
Alexandria ALEXAlex-ID: agm005249759 · 空间群: Pna2_1 (#33)
基础信息
化学式
Sr2Nb2O7
Alex-ID
agm005249759
元素数
3
位点数
88
空间群
Pna2_1 (#33)
晶系
orthorhombic
体积
1,266.49
ų
晶胞参数 a
5.8046
Å
晶胞参数 b
7.9691
Å
晶胞参数 c
27.3793
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
Sr2Nb2O7
Sr
16.00 · 18.2%
Nb
16.00 · 18.2%
O
56.00 · 63.6%
能量与稳定性
凸包上方能量
0.0000
eV/atom
形成能
-3.3082
eV/atom
校正后总能量
-756.9322
eV
原始总能量
-717.6039
eV
电子结构
间接带隙
2.7646
eV
直接带隙
2.7646
eV
费米能级态密度
0.0000
总磁矩
0.0000
μB
其他信息
原型 ID
A2B2C7_59_spg33
分解产物
Sr2Nb2O7
计算时间
2023-04-17 08:02:59.523396
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: agm005249759).
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 agm005249759
data_agm005249759
_cell_length_a 5.80456
_cell_length_b 7.96911
_cell_length_c 27.37927
_cell_angle_alpha 90.00000
_cell_angle_beta 90.00000
_cell_angle_gamma 90.00000
_cell_volume 1266.48746
_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 0.66921 0.12528 0.96289 1.00000
Sr2 Sr 0.16921 0.87472 0.03711 1.00000
Sr3 Sr 0.66921 0.37472 0.46289 1.00000
Sr4 Sr 0.16921 0.62528 0.53711 1.00000
Sr5 Sr 0.25467 0.12500 0.79827 1.00000
Sr6 Sr 0.75467 0.87500 0.20173 1.00000
Sr7 Sr 0.25467 0.37500 0.29827 1.00000
Sr8 Sr 0.75467 0.62500 0.70173 1.00000
Sr9 Sr 0.75717 0.12451 0.69530 1.00000
Sr10 Sr 0.25717 0.87549 0.30470 1.00000
Sr11 Sr 0.75717 0.37549 0.19530 1.00000
Sr12 Sr 0.25717 0.62451 0.80470 1.00000
Sr13 Sr 0.21215 0.12132 0.54877 1.00000
Sr14 Sr 0.71215 0.87868 0.45123 1.00000
Sr15 Sr 0.21215 0.37868 0.04877 1.00000
Sr16 Sr 0.71215 0.62132 0.95123 1.00000
Nb1 Nb 0.21804 0.37142 0.91184 1.00000
Nb2 Nb 0.71804 0.62858 0.08816 1.00000
Nb3 Nb 0.21804 0.12858 0.41184 1.00000
Nb4 Nb 0.71804 0.87142 0.58816 1.00000
Nb5 Nb 0.75125 0.37835 0.80885 1.00000
Nb6 Nb 0.25125 0.62165 0.19115 1.00000
Nb7 Nb 0.75125 0.12165 0.30885 1.00000
Nb8 Nb 0.25125 0.87835 0.69115 1.00000
Nb9 Nb 0.24980 0.37191 0.69201 1.00000
Nb10 Nb 0.74980 0.62809 0.30800 1.00000
Nb11 Nb 0.24980 0.12809 0.19200 1.00000
Nb12 Nb 0.74980 0.87191 0.80799 1.00000
Nb13 Nb 0.71994 0.37635 0.58930 1.00000
Nb14 Nb 0.21994 0.62365 0.41070 1.00000
Nb15 Nb 0.71994 0.12365 0.08930 1.00000
Nb16 Nb 0.21994 0.87635 0.91070 1.00000
O1 O 0.42565 0.38746 0.96578 1.00000
O2 O 0.92565 0.61254 0.03422 1.00000
O3 O 0.42565 0.11254 0.46578 1.00000
O4 O 0.92565 0.88746 0.53422 1.00000
O5 O 0.94889 0.35463 0.94649 1.00000
O6 O 0.44889 0.64537 0.05351 1.00000
O7 O 0.94889 0.14537 0.44649 1.00000
O8 O 0.44889 0.85463 0.55351 1.00000
O9 O 0.29429 0.12507 0.90017 1.00000
O10 O 0.79429 0.87493 0.09983 1.00000
O11 O 0.29429 0.37493 0.40017 1.00000
O12 O 0.79429 0.62507 0.59983 1.00000
O13 O 0.55321 0.41095 0.86141 1.00000
O14 O 0.05321 0.58905 0.13859 1.00000
O15 O 0.55321 0.08905 0.36141 1.00000
O16 O 0.05321 0.91095 0.63859 1.00000
O17 O 0.05853 0.36124 0.84201 1.00000
O18 O 0.55853 0.63876 0.15799 1.00000
O19 O 0.05853 0.13876 0.34201 1.00000
O20 O 0.55853 0.86124 0.65799 1.00000
O21 O 0.73011 0.12510 0.80181 1.00000
O22 O 0.32311 0.12507 0.70375 1.00000
O23 O 0.73011 0.37490 0.30181 1.00000
O24 O 0.23011 0.62510 0.69819 1.00000
O25 O 0.50647 0.39926 0.75835 1.00000
O26 O 0.00647 0.60074 0.24165 1.00000
O27 O 0.50647 0.10074 0.25835 1.00000
O28 O 0.00647 0.89926 0.74165 1.00000
O29 O 0.00681 0.35077 0.74222 1.00000
O30 O 0.50681 0.64923 0.25778 1.00000
O31 O 0.00681 0.14923 0.24222 1.00000
O32 O 0.50681 0.85077 0.75778 1.00000
O33 O 0.43700 0.86093 0.96215 1.00000
O34 O 0.93700 0.13907 0.03785 1.00000
O35 O 0.43700 0.63907 0.46215 1.00000
O36 O 0.93700 0.36093 0.53785 1.00000
O37 O 0.96145 0.89211 0.95065 1.00000
O38 O 0.46146 0.10789 0.04935 1.00000
O39 O 0.96145 0.60789 0.45065 1.00000
O40 O 0.46146 0.39211 0.54935 1.00000
O41 O 0.20348 0.62434 0.90122 1.00000
O42 O 0.70348 0.37567 0.09878 1.00000
O43 O 0.20348 0.87567 0.40122 1.00000
O44 O 0.70348 0.12433 0.59878 1.00000
O45 O 0.54873 0.83956 0.86003 1.00000
O46 O 0.04873 0.16044 0.13997 1.00000
O47 O 0.54873 0.66044 0.36003 1.00000
O48 O 0.04873 0.33956 0.63997 1.00000
O49 O 0.05643 0.88914 0.84234 1.00000
O50 O 0.55643 0.11086 0.15766 1.00000
O51 O 0.05643 0.61086 0.34234 1.00000
O52 O 0.55643 0.38914 0.65766 1.00000
O53 O 0.82311 0.62507 0.79625 1.00000
O54 O 0.32311 0.37493 0.20375 1.00000
O55 O 0.82311 0.87493 0.29625 1.00000
O56 O 0.23011 0.87490 0.19819 1.00000
