SrV2(CoO4)2
Alexandria ALEXAlex-ID: agm006227635 · 空间群: I4_1cd (#110)
基础信息
化学式
SrV2(CoO4)2
Alex-ID
agm006227635
元素数
4
位点数
52
空间群
I4_1cd (#110)
晶系
tetragonal
体积
660.88
ų
晶胞参数 a
9.7727
Å
晶胞参数 b
9.7727
Å
晶胞参数 c
9.7727
Å
α 角
101.07
°
β 角
101.07
°
γ 角
128.03
°
组成
元素组成（原子分数）
组成信息
化学式
SrV2(CoO4)2
Sr
4.00 · 7.7%
V
8.00 · 15.4%
Co
8.00 · 15.4%
O
32.00 · 61.5%
能量与稳定性
凸包上方能量
0.0000
eV/atom
形成能
-2.2989
eV/atom
校正后总能量
-414.9049
eV
原始总能量
-363.9836
eV
电子结构
间接带隙
1.9288
eV
直接带隙
1.9288
eV
费米能级态密度
0.0000
总磁矩
24.0329
μB
其他信息
原型 ID
AB2C2D8_9_spg122
分解产物
SrV2(CoO4)2
计算时间
2024-10-21 21:18:53
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: agm006227635).
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 agm006227635
data_agm006227635
_cell_length_a 9.77269
_cell_length_b 9.77269
_cell_length_c 9.77269
_cell_angle_alpha 101.06852
_cell_angle_beta 101.06852
_cell_angle_gamma 128.02712
_cell_volume 660.88293
_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 0.51507 0.01507 0.50000 1.00000
Sr2 Sr 0.01507 0.51507 0.50000 1.00000
Sr3 Sr 0.26507 0.26507 0.00000 1.00000
Sr4 Sr 0.76507 0.76507 0.00000 1.00000
V1 V 0.51121 0.82854 0.15805 1.00000
V2 V 0.01121 0.85316 0.68267 1.00000
V3 V 0.60316 0.26121 0.18267 1.00000
V4 V 0.57854 0.76121 0.65805 1.00000
V5 V 0.67049 0.35316 0.84195 1.00000
V6 V 0.17049 0.32854 0.31733 1.00000
V7 V 0.07854 0.42049 0.81733 1.00000
V8 V 0.10316 0.92049 0.34195 1.00000
Co1 Co 0.38760 0.89152 0.83735 1.00000
Co2 Co 0.88760 0.05025 0.49608 1.00000
Co3 Co 0.80025 0.13760 0.99608 1.00000
Co4 Co 0.64152 0.63760 0.33735 1.00000
Co5 Co 0.05417 0.55025 0.16265 1.00000
Co6 Co 0.55417 0.39152 0.50392 1.00000
Co7 Co 0.14152 0.80417 0.00392 1.00000
Co8 Co 0.30025 0.30417 0.66265 1.00000
O1 O 0.00691 0.85905 0.86139 1.00000
O2 O 0.50691 0.64552 0.14787 1.00000
O3 O 0.39552 0.75691 0.64787 1.00000
O4 O 0.60905 0.25691 0.36139 1.00000
O5 O 0.99765 0.14552 0.13861 1.00000
O6 O 0.49765 0.35905 0.85213 1.00000
O7 O 0.10905 0.74765 0.35213 1.00000
O8 O 0.89552 0.24765 0.63861 1.00000
O9 O 0.31067 0.13870 0.49139 1.00000
O10 O 0.81067 0.31928 0.17198 1.00000
O11 O 0.06928 0.06067 0.67198 1.00000
O12 O 0.88870 0.56067 0.99139 1.00000
O13 O 0.64731 0.81928 0.50861 1.00000
O14 O 0.14731 0.63870 0.82802 1.00000
O15 O 0.38870 0.39731 0.32802 1.00000
O16 O 0.56928 0.89731 0.00861 1.00000
O17 O 0.52496 0.55281 0.65960 1.00000
O18 O 0.02496 0.36537 0.97216 1.00000
O19 O 0.11537 0.27496 0.47216 1.00000
O20 O 0.30281 0.77496 0.15960 1.00000
O21 O 0.89321 0.86537 0.34040 1.00000
O22 O 0.39321 0.05281 0.02784 1.00000
O23 O 0.80281 0.64321 0.52784 1.00000
O24 O 0.61537 0.14321 0.84040 1.00000
O25 O 0.18971 0.86077 0.67454 1.00000
O26 O 0.68971 0.01517 0.32894 1.00000
O27 O 0.76517 0.93971 0.82894 1.00000
O28 O 0.61077 0.43971 0.17454 1.00000
O29 O 0.18623 0.51517 0.32546 1.00000
O30 O 0.68623 0.36077 0.67106 1.00000
O31 O 0.11077 0.93623 0.17106 1.00000
O32 O 0.26517 0.43623 0.82546 1.00000
