V8C7
Alexandria ALEXAlex-ID: agm006232298 · 空间群: P4_332 (#212)
基础信息
化学式
V8C7
Alex-ID
agm006232298
元素数
2
位点数
60
空间群
P4_332 (#212)
晶系
cubic
体积
579.67
ų
晶胞参数 a
8.3380
Å
晶胞参数 b
8.3380
Å
晶胞参数 c
8.3380
Å
α 角
90.00
°
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
V8C7
V
32.00 · 53.3%
C
28.00 · 46.7%
能量与稳定性
凸包上方能量
0.0074
eV/atom
形成能
-0.5282
eV/atom
校正后总能量
-581.7535
eV
原始总能量
-581.7535
eV
电子结构
间接带隙
0.0000
eV
直接带隙
0.0007
eV
费米能级态密度
30.4637
总磁矩
0.0000
μB
其他信息
原型 ID
A7B8_12_spg212
分解产物
V6C5 C
计算时间
2023-11-04 02:06:09
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: agm006232298).
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 agm006232298
data_agm006232298
_cell_length_a 8.33796
_cell_length_b 8.33796
_cell_length_c 8.33796
_cell_angle_alpha 90.00000
_cell_angle_beta 90.00000
_cell_angle_gamma 90.00000
_cell_volume 579.66709
_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
V1 V 0.37783 0.37783 0.37783 1.00000
V2 V 0.12783 0.37217 0.62783 1.00000
V3 V 0.62783 0.12783 0.37217 1.00000
V4 V 0.37217 0.62783 0.12783 1.00000
V5 V 0.12217 0.62217 0.87783 1.00000
V6 V 0.87783 0.12217 0.62217 1.00000
V7 V 0.62217 0.87783 0.12217 1.00000
V8 V 0.87217 0.87217 0.87217 1.00000
V9 V 0.14442 0.37244 0.11936 1.00000
V10 V 0.89442 0.63064 0.62244 1.00000
V11 V 0.39442 0.86936 0.37756 1.00000
V12 V 0.36936 0.12244 0.60558 1.00000
V13 V 0.63064 0.62244 0.89442 1.00000
V14 V 0.37756 0.39442 0.86936 1.00000
V15 V 0.12244 0.60558 0.36936 1.00000
V16 V 0.11936 0.14442 0.37244 1.00000
V17 V 0.37244 0.11936 0.14442 1.00000
V18 V 0.12756 0.88064 0.64442 1.00000
V19 V 0.61936 0.35558 0.62756 1.00000
V20 V 0.62756 0.61936 0.35558 1.00000
V21 V 0.38064 0.85558 0.87244 1.00000
V22 V 0.88064 0.64442 0.12756 1.00000
V23 V 0.87244 0.38064 0.85558 1.00000
V24 V 0.64442 0.12756 0.88064 1.00000
V25 V 0.85558 0.87244 0.38064 1.00000
V26 V 0.35558 0.62756 0.61936 1.00000
V27 V 0.62244 0.89442 0.63064 1.00000
V28 V 0.87756 0.10558 0.13064 1.00000
V29 V 0.86936 0.37756 0.39442 1.00000
V30 V 0.13064 0.87756 0.10558 1.00000
V31 V 0.60558 0.36936 0.12244 1.00000
V32 V 0.10558 0.13064 0.87756 1.00000
C1 C 0.12500 0.12500 0.12500 1.00000
C2 C 0.87500 0.62500 0.37500 1.00000
C3 C 0.37500 0.87500 0.62500 1.00000
C4 C 0.62500 0.37500 0.87500 1.00000
C5 C 0.12500 0.62908 0.62092 1.00000
C6 C 0.87500 0.12908 0.87908 1.00000
C7 C 0.37500 0.37092 0.12092 1.00000
C8 C 0.87092 0.37908 0.62500 1.00000
C9 C 0.12908 0.87908 0.87500 1.00000
C10 C 0.12092 0.37500 0.37092 1.00000
C11 C 0.37908 0.62500 0.87092 1.00000
C12 C 0.62092 0.12500 0.62908 1.00000
C13 C 0.62908 0.62092 0.12500 1.00000
C14 C 0.37092 0.12092 0.37500 1.00000
C15 C 0.87908 0.87500 0.12908 1.00000
C16 C 0.62500 0.87092 0.37908 1.00000
C17 C 0.12500 0.37409 0.87591 1.00000
C18 C 0.87500 0.87409 0.62409 1.00000
C19 C 0.37500 0.62591 0.37591 1.00000
C20 C 0.12591 0.12409 0.62500 1.00000
C21 C 0.87409 0.62409 0.87500 1.00000
C22 C 0.37591 0.37500 0.62591 1.00000
C23 C 0.12409 0.62500 0.12591 1.00000
C24 C 0.87591 0.12500 0.37409 1.00000
C25 C 0.37409 0.87591 0.12500 1.00000
C26 C 0.62591 0.37591 0.37500 1.00000
C27 C 0.62409 0.87500 0.87409 1.00000
C28 C 0.62500 0.12591 0.12409 1.00000
