Dy6V5S16
Alexandria ALEXAlex-ID: agm008216670 · 空间群: Amm2 (#38)
基础信息
化学式
Dy6V5S16
Alex-ID
agm008216670
元素数
3
位点数
54
空间群
Amm2 (#38)
晶系
orthorhombic
体积
986.33
ų
晶胞参数 a
8.5275
Å
晶胞参数 b
8.5275
Å
晶胞参数 c
22.1397
Å
α 角
90.00
°
β 角
90.00
°
γ 角
142.22
°
组成
元素组成（原子分数）
组成信息
化学式
Dy6V5S16
Dy
12.00 · 22.2%
V
10.00 · 18.5%
S
32.00 · 59.3%
能量与稳定性
凸包上方能量
0.0186
eV/atom
形成能
-1.9867
eV/atom
校正后总能量
-385.7900
eV
原始总能量
-364.5592
eV
电子结构
间接带隙
0.0000
eV
直接带隙
0.0096
eV
费米能级态密度
4.8102
总磁矩
0.0001
μB
其他信息
原型 ID
A5B6C16_4_spg38
分解产物
V3S4 Dy2S3 V2S3
计算时间
2025-03-09 08:51:17
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: agm008216670).
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
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样式: Ball & Stick
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原始 CIF 数据
# CIF generated by HEAS from Alexandria entry agm008216670
data_agm008216670
_cell_length_a 8.52753
_cell_length_b 8.52753
_cell_length_c 22.13965
_cell_angle_alpha 90.00000
_cell_angle_beta 90.00000
_cell_angle_gamma 142.21932
_cell_volume 986.33187
_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
Dy1 Dy 0.93251 0.93251 0.66895 1.00000
Dy2 Dy 0.62114 0.28892 0.67299 1.00000
Dy3 Dy 0.79282 0.12732 0.17117 1.00000
Dy4 Dy 0.28892 0.62114 0.32701 1.00000
Dy5 Dy 0.12732 0.79282 0.17117 1.00000
Dy6 Dy 0.12732 0.79282 0.82883 1.00000
Dy7 Dy 0.79282 0.12732 0.82883 1.00000
Dy8 Dy 0.93251 0.93251 0.33105 1.00000
Dy9 Dy 0.62114 0.28892 0.32701 1.00000
Dy10 Dy 0.28892 0.62114 0.67299 1.00000
Dy11 Dy 0.43766 0.43766 0.17271 1.00000
Dy12 Dy 0.43766 0.43766 0.82729 1.00000
V1 V 0.27785 0.47882 0.50000 1.00000
V2 V 0.47882 0.27785 0.50000 1.00000
V3 V 0.68432 0.08176 0.50000 1.00000
V4 V 0.62331 0.42190 0.00000 1.00000
V5 V 0.87107 0.87107 0.50000 1.00000
V6 V 0.22963 0.83164 0.00000 1.00000
V7 V 0.42190 0.62331 0.00000 1.00000
V8 V 0.02018 0.02018 0.00000 1.00000
V9 V 0.83164 0.22963 0.00000 1.00000
V10 V 0.08176 0.68432 0.50000 1.00000
S1 S 0.44300 0.44300 0.29937 1.00000
S2 S 0.78558 0.11906 0.29880 1.00000
S3 S 0.20633 0.20633 0.43493 1.00000
S4 S 0.41860 0.01394 0.43391 1.00000
S5 S 0.28739 0.62037 0.20056 1.00000
S6 S 0.11906 0.78558 0.70120 1.00000
S7 S 0.94504 0.94504 0.20179 1.00000
S8 S 0.09177 0.28628 0.06762 1.00000
S9 S 0.41860 0.01394 0.56609 1.00000
S10 S 0.62037 0.28739 0.20056 1.00000
S11 S 0.89666 0.49593 0.93386 1.00000
S12 S 0.61143 0.81260 0.56786 1.00000
S13 S 0.09177 0.28628 0.93238 1.00000
S14 S 0.11906 0.78558 0.29880 1.00000
S15 S 0.61143 0.81260 0.43214 1.00000
S16 S 0.89666 0.49593 0.06614 1.00000
S17 S 0.81260 0.61143 0.43214 1.00000
S18 S 0.78558 0.11906 0.70120 1.00000
S19 S 0.44300 0.44300 0.70063 1.00000
S20 S 0.28628 0.09177 0.93238 1.00000
S21 S 0.28739 0.62037 0.79944 1.00000
S22 S 0.68729 0.68729 0.06537 1.00000
S23 S 0.62037 0.28739 0.79944 1.00000
S24 S 0.81260 0.61143 0.56786 1.00000
S25 S 0.49593 0.89666 0.06614 1.00000
S26 S 0.20633 0.20633 0.56507 1.00000
S27 S 0.94504 0.94504 0.79821 1.00000
S28 S 0.49593 0.89666 0.93386 1.00000
S29 S 0.28628 0.09177 0.06762 1.00000
S30 S 0.01394 0.41860 0.56609 1.00000
S31 S 0.01394 0.41860 0.43391 1.00000
S32 S 0.68729 0.68729 0.93463 1.00000
