Mn7V5O16
Alexandria ALEXAlex-ID: agm005229544 · 空间群: P2_1/c (#14)
基础信息
化学式
Mn7V5O16
Alex-ID
agm005229544
元素数
3
位点数
56
空间群
P2_1/c (#14)
晶系
monoclinic
体积
646.92
ų
晶胞参数 a
6.0629
Å
晶胞参数 b
12.1285
Å
晶胞参数 c
10.7155
Å
α 角
90.01
°
β 角
124.81
°
γ 角
90.00
°
组成
元素组成（原子分数）
组成信息
化学式
Mn7V5O16
Mn
14.00 · 25.0%
V
10.00 · 17.9%
O
32.00 · 57.1%
能量与稳定性
凸包上方能量
0.0884
eV/atom
形成能
-2.1844
eV/atom
校正后总能量
-500.5498
eV
原始总能量
-437.7246
eV
电子结构
间接带隙
0.3817
eV
直接带隙
0.4417
eV
费米能级态密度
1.2272
总磁矩
75.9452
μB
其他信息
原型 ID
A5B7C16_9_spg14
分解产物
MnV2O4 Mn5VO8
计算时间
2024-10-13 16:10:14
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: agm005229544).
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
|
拖拽旋转 · 滚轮缩放 · 右键平移
原始 CIF 数据
# CIF generated by HEAS from Alexandria entry agm005229544
data_agm005229544
_cell_length_a 6.06287
_cell_length_b 12.12850
_cell_length_c 10.71548
_cell_angle_alpha 90.00802
_cell_angle_beta 124.81333
_cell_angle_gamma 89.99973
_cell_volume 646.91721
_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
Mn1 Mn 0.12499 0.12360 0.62481 1.00000
Mn2 Mn 0.12602 0.62574 0.62253 1.00000
Mn3 Mn 0.49573 0.25079 0.99913 1.00000
Mn4 Mn 0.50427 0.74921 0.00087 1.00000
Mn5 Mn 0.12500 0.37639 0.12482 1.00000
Mn6 Mn 0.12602 0.87425 0.12252 1.00000
Mn7 Mn 0.50000 0.00000 0.50000 1.00000
Mn8 Mn 0.49573 0.24921 0.49913 1.00000
Mn9 Mn 0.50427 0.75079 0.50087 1.00000
Mn10 Mn 0.87398 0.12575 0.87748 1.00000
Mn11 Mn 0.87500 0.62361 0.87518 1.00000
Mn12 Mn 0.50000 0.50000 0.00000 1.00000
Mn13 Mn 0.87398 0.37426 0.37747 1.00000
Mn14 Mn 0.87501 0.87640 0.37519 1.00000
V1 V 0.49315 0.37174 0.74749 1.00000
V2 V 0.50684 0.87174 0.75251 1.00000
V3 V 0.50000 0.50000 0.50000 1.00000
V4 V 0.49316 0.12826 0.24749 1.00000
V5 V 0.50685 0.62826 0.25251 1.00000
V6 V 0.99581 0.37337 0.74736 1.00000
V7 V 0.00419 0.87337 0.75264 1.00000
V8 V 0.50000 0.00000 0.00000 1.00000
V9 V 0.99581 0.12663 0.24736 1.00000
V10 V 0.00419 0.62663 0.25264 1.00000
O1 O 0.26013 0.37797 0.98463 1.00000
O2 O 0.27091 0.87199 0.98857 1.00000
O3 O 0.26400 0.25888 0.76767 1.00000
O4 O 0.27213 0.98719 0.76748 1.00000
O5 O 0.24606 0.48255 0.74724 1.00000
O6 O 0.26797 0.76048 0.76626 1.00000
O7 O 0.70575 0.37386 0.98590 1.00000
O8 O 0.71212 0.86758 0.98738 1.00000
O9 O 0.26014 0.12202 0.48463 1.00000
O10 O 0.27091 0.62800 0.48857 1.00000
O11 O 0.28786 0.36759 0.51262 1.00000
O12 O 0.29426 0.87387 0.51410 1.00000
O13 O 0.24607 0.01745 0.24722 1.00000
O14 O 0.26401 0.24111 0.26767 1.00000
O15 O 0.27213 0.51281 0.26746 1.00000
O16 O 0.26799 0.73952 0.26627 1.00000
O17 O 0.73201 0.26048 0.73373 1.00000
O18 O 0.72787 0.48719 0.73254 1.00000
O19 O 0.73599 0.75889 0.73233 1.00000
O20 O 0.75393 0.98255 0.75278 1.00000
O21 O 0.70574 0.12613 0.48590 1.00000
O22 O 0.71214 0.63241 0.48738 1.00000
O23 O 0.72909 0.37200 0.51143 1.00000
O24 O 0.73986 0.87798 0.51537 1.00000
O25 O 0.29425 0.62614 0.01410 1.00000
O26 O 0.28788 0.13242 0.01262 1.00000
O27 O 0.72787 0.01281 0.23252 1.00000
O28 O 0.73203 0.23952 0.23374 1.00000
O29 O 0.75394 0.51745 0.25276 1.00000
O30 O 0.73600 0.74112 0.23233 1.00000
O31 O 0.72909 0.12801 0.01143 1.00000
O32 O 0.73987 0.62203 0.01537 1.00000
