Sr7VSi4O17F
Alexandria ALEXAlex-ID: agm010802465 · 空间群: Pc (#7)
基础信息
化学式
Sr7VSi4O17F
Alex-ID
agm010802465
元素数
5
位点数
60
空间群
Pc (#7)
晶系
monoclinic
体积
899.95
ų
晶胞参数 a
11.0315
Å
晶胞参数 b
7.7018
Å
晶胞参数 c
11.2517
Å
α 角
70.29
°
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
Sr7VSi4O17F
Sr
14.00 · 23.3%
V
2.00 · 3.3%
Si
8.00 · 13.3%
O
34.00 · 56.7%
F
2.00 · 3.3%
能量与稳定性
凸包上方能量
0.0387
eV/atom
形成能
-3.3590
eV/atom
校正后总能量
-458.2347
eV
原始总能量
-430.9928
eV
电子结构
间接带隙
2.6497
eV
直接带隙
2.6747
eV
费米能级态密度
0.0000
总磁矩
0.0000
μB
其他信息
原型 ID
ABC4D7E17_0_spg7
分解产物
SrSiO3 Sr5V3O12F Sr2SiO4 SrF2
计算时间
2024-07-25 05:06:07.034604
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: agm010802465).
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
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样式: Ball & Stick
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原始 CIF 数据
# CIF generated by HEAS from Alexandria entry agm010802465
data_agm010802465
_cell_length_a 11.03151
_cell_length_b 7.70183
_cell_length_c 11.25169
_cell_angle_alpha 70.28724
_cell_angle_beta 90.00000
_cell_angle_gamma 90.00000
_cell_volume 899.95157
_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 0.66014 0.48240 0.07523 1.00000
Sr2 Sr 0.33986 0.48240 0.57523 1.00000
Sr3 Sr 0.67801 0.96904 0.08466 1.00000
Sr4 Sr 0.32199 0.96904 0.58466 1.00000
Sr5 Sr 0.37788 0.68849 0.18452 1.00000
Sr6 Sr 0.62212 0.68849 0.68452 1.00000
Sr7 Sr 0.37169 0.17350 0.16919 1.00000
Sr8 Sr 0.62831 0.17350 0.66919 1.00000
Sr9 Sr 0.12898 0.35116 0.34426 1.00000
Sr10 Sr 0.87102 0.35116 0.84426 1.00000
Sr11 Sr 0.83599 0.56171 0.41785 1.00000
Sr12 Sr 0.16401 0.56171 0.91785 1.00000
Sr13 Sr 0.84751 0.04018 0.43329 1.00000
Sr14 Sr 0.15249 0.04018 0.93329 1.00000
V1 V 0.14109 0.86063 0.30734 1.00000
V2 V 0.85891 0.86063 0.80734 1.00000
Si1 Si 0.05587 0.65838 0.63544 1.00000
Si2 Si 0.94413 0.65838 0.13544 1.00000
Si3 Si 0.04434 0.23970 0.62668 1.00000
Si4 Si 0.95566 0.23970 0.12668 1.00000
Si5 Si 0.54705 0.35709 0.38608 1.00000
Si6 Si 0.45295 0.35709 0.88608 1.00000
Si7 Si 0.55168 0.78611 0.39400 1.00000
Si8 Si 0.44832 0.78611 0.89400 1.00000
O1 O 0.00361 0.76822 0.49423 1.00000
O2 O 0.99639 0.76822 0.99423 1.00000
O3 O 0.96257 0.27205 0.49941 1.00000
O4 O 0.03743 0.27205 0.99941 1.00000
O5 O 0.98375 0.69238 0.75515 1.00000
O6 O 0.01625 0.69238 0.25515 1.00000
O7 O 0.00182 0.06985 0.75243 1.00000
O8 O 0.99818 0.06985 0.25243 1.00000
O9 O 0.20037 0.67481 0.66258 1.00000
O10 O 0.79963 0.67481 0.16258 1.00000
O11 O 0.18683 0.22967 0.58873 1.00000
O12 O 0.81317 0.22967 0.08873 1.00000
O13 O 0.50262 0.37647 0.24364 1.00000
O14 O 0.49738 0.37647 0.74364 1.00000
O15 O 0.50934 0.91721 0.25391 1.00000
O16 O 0.49066 0.91721 0.75391 1.00000
O17 O 0.45553 0.24046 0.49907 1.00000
O18 O 0.54447 0.24046 0.99907 1.00000
O19 O 0.46800 0.78487 0.51419 1.00000
O20 O 0.53200 0.78487 0.01419 1.00000
O21 O 0.68806 0.29590 0.42180 1.00000
O22 O 0.31194 0.29590 0.92180 1.00000
O23 O 0.69429 0.80881 0.42555 1.00000
O24 O 0.30571 0.80881 0.92555 1.00000
O25 O 0.21412 0.01550 0.36905 1.00000
O26 O 0.78588 0.01550 0.86905 1.00000
O27 O 0.22430 0.65378 0.37427 1.00000
O28 O 0.77570 0.65378 0.87427 1.00000
O29 O 0.21277 0.93276 0.16027 1.00000
O30 O 0.78723 0.93276 0.66027 1.00000
O31 O 0.02827 0.42780 0.67050 1.00000
O32 O 0.97173 0.42780 0.17050 1.00000
O33 O 0.52779 0.57373 0.38770 1.00000
O34 O 0.47221 0.57373 0.88770 1.00000
F1 F 0.24625 0.44983 0.14942 1.00000
F2 F 0.75375 0.44983 0.64942 1.00000
