V25S48
Alexandria ALEXAlex-ID: agm007756692 · 空间群: Cm (#8)
基础信息
化学式
V25S48
Alex-ID
agm007756692
元素数
2
位点数
73
空间群
Cm (#8)
晶系
monoclinic
体积
1,307.47
ų
晶胞参数 a
11.9662
Å
晶胞参数 b
11.9662
Å
晶胞参数 c
11.0265
Å
α 角
72.12
°
β 角
72.12
°
γ 角
105.82
°
组成
元素组成（原子分数）
组成信息
化学式
V25S48
V
25.00 · 34.2%
S
48.00 · 65.8%
能量与稳定性
凸包上方能量
0.0127
eV/atom
形成能
-1.3199
eV/atom
校正后总能量
-522.4341
eV
原始总能量
-490.5881
eV
电子结构
间接带隙
0.0000
eV
直接带隙
0.0010
eV
费米能级态密度
36.1301
总磁矩
15.5613
μB
其他信息
原型 ID
A25B48_0_spg8
分解产物
V5S8 VS4
计算时间
2024-09-25 10:49:29.793926
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: agm007756692).
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 agm007756692
data_agm007756692
_cell_length_a 11.96621
_cell_length_b 11.96621
_cell_length_c 11.02650
_cell_angle_alpha 72.11775
_cell_angle_beta 72.11775
_cell_angle_gamma 105.81596
_cell_volume 1307.47405
_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 0.34242 0.00876 0.99183 1.00000
V2 V 0.82758 0.49218 0.50389 1.00000
V3 V 0.41780 0.92010 0.24757 1.00000
V4 V 0.00876 0.34242 0.99183 1.00000
V5 V 0.91726 0.41792 0.74863 1.00000
V6 V 0.41792 0.91726 0.74863 1.00000
V7 V 0.56841 0.73533 0.76029 1.00000
V8 V 0.49218 0.82758 0.50389 1.00000
V9 V 0.00517 0.33756 0.49688 1.00000
V10 V 0.17661 0.17661 0.49566 1.00000
V11 V 0.92010 0.41780 0.24757 1.00000
V12 V 0.09563 0.25997 0.24416 1.00000
V13 V 0.57693 0.74455 0.25546 1.00000
V14 V 0.74455 0.57693 0.25546 1.00000
V15 V 0.49767 0.83073 0.00185 1.00000
V16 V 0.65744 0.65744 0.00875 1.00000
V17 V 0.18227 0.18227 0.98979 1.00000
V18 V 0.09268 0.26164 0.74421 1.00000
V19 V 0.26164 0.09268 0.74421 1.00000
V20 V 0.42860 0.42860 0.82478 1.00000
V21 V 0.73533 0.56841 0.76029 1.00000
V22 V 0.65036 0.65036 0.51147 1.00000
V23 V 0.25997 0.09563 0.24416 1.00000
V24 V 0.83073 0.49767 0.00185 1.00000
V25 V 0.33756 0.00517 0.49688 1.00000
S1 S 0.21628 0.88979 0.40819 1.00000
S2 S 0.45984 0.12342 0.25092 1.00000
S3 S 0.80386 0.29681 0.15960 1.00000
S4 S 0.71245 0.37181 0.91822 1.00000
S5 S 0.03564 0.54169 0.00129 1.00000
S6 S 0.94272 0.61771 0.75574 1.00000
S7 S 0.37181 0.71245 0.91822 1.00000
S8 S 0.21861 0.88942 0.90936 1.00000
S9 S 0.29286 0.80123 0.66282 1.00000
S10 S 0.61771 0.94272 0.75574 1.00000
S11 S 0.46324 0.12232 0.74690 1.00000
S12 S 0.53868 0.03239 0.50271 1.00000
S13 S 0.97326 0.13717 0.66067 1.00000
S14 S 0.80123 0.29286 0.66282 1.00000
S15 S 0.71502 0.37379 0.41152 1.00000
S16 S 0.88979 0.21628 0.40819 1.00000
S17 S 0.20871 0.37897 0.49869 1.00000
S18 S 0.03239 0.53868 0.50271 1.00000
S19 S 0.12342 0.45984 0.25092 1.00000
S20 S 0.94773 0.61740 0.25819 1.00000
S21 S 0.37379 0.71502 0.41152 1.00000
S22 S 0.29681 0.80386 0.15960 1.00000
S23 S 0.45642 0.62763 0.16886 1.00000
S24 S 0.61740 0.94773 0.25819 1.00000
S25 S 0.77654 0.77654 0.26567 1.00000
S26 S 0.54169 0.03564 0.00129 1.00000
S27 S 0.69873 0.86192 0.00918 1.00000
S28 S 0.97935 0.14270 0.15364 1.00000
S29 S 0.06117 0.06117 0.90631 1.00000
S30 S 0.88942 0.21861 0.90936 1.00000
S31 S 0.21577 0.38405 0.99428 1.00000
S32 S 0.12232 0.46324 0.74690 1.00000
S33 S 0.30000 0.30000 0.74393 1.00000
S34 S 0.44506 0.62174 0.66809 1.00000
S35 S 0.62174 0.44506 0.66809 1.00000
S36 S 0.53852 0.53852 0.41514 1.00000
S37 S 0.77202 0.77202 0.76191 1.00000
S38 S 0.69098 0.85366 0.51454 1.00000
S39 S 0.85366 0.69098 0.51454 1.00000
S40 S 0.05773 0.05773 0.40766 1.00000
S41 S 0.14270 0.97935 0.15364 1.00000
S42 S 0.29646 0.29646 0.25012 1.00000
S43 S 0.38405 0.21577 0.99428 1.00000
S44 S 0.62763 0.45642 0.16886 1.00000
S45 S 0.53339 0.53339 0.93057 1.00000
S46 S 0.86192 0.69873 0.00918 1.00000
S47 S 0.13717 0.97326 0.66067 1.00000
S48 S 0.37897 0.20871 0.49869 1.00000
