SrMg2V2O8
Alexandria ALEXAlex-ID: agm019686111 · 空间群: I4_1cd (#110)
基础信息
化学式
SrMg2V2O8
Alex-ID
agm019686111
元素数
4
位点数
52
空间群
I4_1cd (#110)
晶系
tetragonal
体积
663.42
ų
晶胞参数 a
9.7798
Å
晶胞参数 b
9.7798
Å
晶胞参数 c
9.7798
Å
α 角
101.14
°
β 角
101.14
°
γ 角
127.85
°
组成
元素组成（原子分数）
组成信息
化学式
SrMg2V2O8
Sr
4.00 · 7.7%
Mg
8.00 · 15.4%
V
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
-2.8610
eV/atom
校正后总能量
-399.8962
eV
原始总能量
-363.9669
eV
电子结构
间接带隙
3.5941
eV
直接带隙
3.6392
eV
费米能级态密度
0.0000
总磁矩
0.0000
μB
其他信息
原型 ID
AB2C2D8_9_spg122
分解产物
SrMg2V2O8
计算时间
2024-10-01 17:13:49.610899
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: agm019686111).
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 agm019686111
data_agm019686111
_cell_length_a 9.77982
_cell_length_b 9.77982
_cell_length_c 9.77982
_cell_angle_alpha 101.13929
_cell_angle_beta 101.13929
_cell_angle_gamma 127.85101
_cell_volume 663.42072
_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 0.74845 0.24845 0.50000 1.00000
Sr2 Sr 0.24845 0.74845 0.50000 1.00000
Sr3 Sr 0.49845 0.49845 0.00000 1.00000
Sr4 Sr 0.99845 0.99845 0.00000 1.00000
Mg1 Mg 0.29338 0.79093 0.16477 1.00000
Mg2 Mg 0.79338 0.62861 0.50245 1.00000
Mg3 Mg 0.37861 0.04338 0.00245 1.00000
Mg4 Mg 0.54093 0.54338 0.66477 1.00000
Mg5 Mg 0.62616 0.12861 0.83523 1.00000
Mg6 Mg 0.12616 0.29093 0.49755 1.00000
Mg7 Mg 0.04093 0.37616 0.99755 1.00000
Mg8 Mg 0.87861 0.87616 0.33523 1.00000
V1 V 0.90935 0.58991 0.84224 1.00000
V2 V 0.40935 0.56711 0.31944 1.00000
V3 V 0.31711 0.65935 0.81944 1.00000
V4 V 0.33991 0.15935 0.34224 1.00000
V5 V 0.74767 0.06711 0.15776 1.00000
V6 V 0.24767 0.08991 0.68056 1.00000
V7 V 0.83991 0.49767 0.18056 1.00000
V8 V 0.81711 0.99767 0.65776 1.00000
O1 O 0.23747 0.38463 0.14094 1.00000
O2 O 0.73747 0.59653 0.85283 1.00000
O3 O 0.34653 0.98747 0.35283 1.00000
O4 O 0.13463 0.48747 0.64094 1.00000
O5 O 0.24369 0.09653 0.85906 1.00000
O6 O 0.74369 0.88463 0.14717 1.00000
O7 O 0.63463 0.99369 0.64717 1.00000
O8 O 0.84653 0.49369 0.35906 1.00000
O9 O 0.88732 0.05741 0.51008 1.00000
O10 O 0.38732 0.87724 0.82991 1.00000
O11 O 0.62724 0.63732 0.32991 1.00000
O12 O 0.80741 0.13732 0.01008 1.00000
O13 O 0.54733 0.37724 0.48992 1.00000
O14 O 0.04733 0.55741 0.17009 1.00000
O15 O 0.30741 0.29733 0.67009 1.00000
O16 O 0.12724 0.79733 0.98992 1.00000
O17 O 0.13110 0.10465 0.34103 1.00000
O18 O 0.63110 0.29006 0.02645 1.00000
O19 O 0.04006 0.88110 0.52645 1.00000
O20 O 0.85465 0.38110 0.84103 1.00000
O21 O 0.76361 0.79006 0.65897 1.00000
O22 O 0.26361 0.60465 0.97355 1.00000
O23 O 0.35465 0.51361 0.47355 1.00000
O24 O 0.54006 0.01361 0.15897 1.00000
O25 O 0.42073 0.75049 0.32595 1.00000
O26 O 0.92073 0.59478 0.67024 1.00000
O27 O 0.34478 0.17073 0.17024 1.00000
O28 O 0.50049 0.67073 0.82595 1.00000
O29 O 0.42454 0.09478 0.67405 1.00000
O30 O 0.92454 0.25049 0.32976 1.00000
O31 O 0.00049 0.17454 0.82976 1.00000
O32 O 0.84478 0.67454 0.17405 1.00000
