MgV2O4
Alexandria ALEXAlex-ID: agm005271865 · 空间群: P3m1 (#156)
基础信息
组成
能量与稳定性
电子结构
其他信息
AB2C4_3_spg156
MgV2O4
2022-12-13 11:33:01.331395
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005271865).
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
@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...
# CIF generated by HEAS from Alexandria entry agm005271865
data_agm005271865
_cell_length_a 6.06115
_cell_length_b 6.06115
_cell_length_c 14.83034
_cell_angle_alpha 90.00000
_cell_angle_beta 90.00000
_cell_angle_gamma 120.00000
_cell_volume 471.83625
_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
Mg1 Mg 0.00000 0.00000 0.04623 1.00000
Mg2 Mg 0.66667 0.33333 0.37537 1.00000
Mg3 Mg 0.66667 0.33333 0.00229 1.00000
Mg4 Mg 0.33333 0.66667 0.70800 1.00000
Mg5 Mg 0.00000 0.00000 0.29054 1.00000
Mg6 Mg 0.66667 0.33333 0.62441 1.00000
V1 V 0.50166 0.49834 0.16683 1.00000
V2 V 0.99668 0.49834 0.16683 1.00000
V3 V 0.16675 0.83325 0.49955 1.00000
V4 V 0.50166 0.00332 0.16683 1.00000
V5 V 0.33333 0.66667 0.33280 1.00000
V6 V 0.66649 0.83325 0.49955 1.00000
V7 V 0.83432 0.16568 0.83338 1.00000
V8 V 0.16675 0.33351 0.49955 1.00000
V9 V 0.83432 0.66864 0.83338 1.00000
V10 V 0.00000 0.00000 0.66549 1.00000
V11 V 0.33136 0.16568 0.83338 1.00000
V12 V 0.33333 0.66667 0.95788 1.00000
O1 O 0.35746 0.17873 0.09014 1.00000
O2 O 0.66667 0.33333 0.24230 1.00000
O3 O 0.82127 0.64254 0.09014 1.00000
O4 O 0.82127 0.17873 0.09014 1.00000
O5 O 0.18055 0.81945 0.24672 1.00000
O6 O 0.02698 0.51349 0.41987 1.00000
O7 O 0.18055 0.36111 0.24672 1.00000
O8 O 0.33333 0.66667 0.08856 1.00000
O9 O 0.48651 0.97302 0.41987 1.00000
O10 O 0.33333 0.66667 0.57391 1.00000
O11 O 0.63889 0.81945 0.24672 1.00000
O12 O 0.48651 0.51349 0.41987 1.00000
O13 O 0.84590 0.15410 0.57933 1.00000
O14 O 0.69307 0.84653 0.75284 1.00000
O15 O 0.84590 0.69179 0.57933 1.00000
O16 O 0.00000 0.00000 0.42553 1.00000
O17 O 0.00000 0.00000 0.90698 1.00000
O18 O 0.15347 0.30693 0.75284 1.00000
O19 O 0.30821 0.15410 0.57933 1.00000
O20 O 0.15347 0.84653 0.75284 1.00000
O21 O 0.50912 0.49088 0.91276 1.00000
O22 O 0.66667 0.33333 0.76135 1.00000
O23 O 0.50912 0.01825 0.91276 1.00000
O24 O 0.98175 0.49088 0.91276 1.00000
