AlS2NO20
Alexandria ALEXAlex-ID: agm005236772 · 空间群: Pa-3 (#205)
基础信息
化学式
AlS2NO20
Alex-ID
agm005236772
元素数
4
位点数
96
空间群
Pa-3 (#205)
晶系
cubic
体积
1,647.77
ų
晶胞参数 a
11.8113
Å
晶胞参数 b
11.8113
Å
晶胞参数 c
11.8113
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
AlS2NO20
Al
4.00 · 4.2%
S
8.00 · 8.3%
N
4.00 · 4.2%
O
80.00 · 83.3%
能量与稳定性
凸包上方能量
0.5069
eV/atom
形成能
-0.8165
eV/atom
校正后总能量
-554.8555
eV
原始总能量
-493.3646
eV
电子结构
间接带隙
0.0000
eV
直接带隙
0.0000
eV
费米能级态密度
85.2917
总磁矩
65.0329
μB
其他信息
原型 ID
ABC2D20_4_spg205
分解产物
AlN5O14 SO12 Al2(SO4)3 Al2O3
计算时间
2024-10-14 18:13:18
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: agm005236772).
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 agm005236772
data_agm005236772
_cell_length_a 11.81132
_cell_length_b 11.81132
_cell_length_c 11.81132
_cell_angle_alpha 90.00000
_cell_angle_beta 90.00000
_cell_angle_gamma 90.00000
_cell_volume 1647.76700
_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
Al1 Al 0.50000 0.50000 0.00000 1.00000
Al2 Al 0.50000 0.00000 0.50000 1.00000
Al3 Al 0.00000 0.50000 0.50000 1.00000
Al4 Al 0.00000 0.00000 0.00000 1.00000
S1 S 0.18212 0.81788 0.31788 1.00000
S2 S 0.81788 0.31788 0.18212 1.00000
S3 S 0.31788 0.18212 0.81788 1.00000
S4 S 0.68212 0.68212 0.68212 1.00000
S5 S 0.81788 0.18212 0.68212 1.00000
S6 S 0.18212 0.68212 0.81788 1.00000
S7 S 0.68212 0.81788 0.18212 1.00000
S8 S 0.31788 0.31788 0.31788 1.00000
N1 N 0.00000 0.00000 0.50000 1.00000
N2 N 0.00000 0.50000 0.00000 1.00000
N3 N 0.50000 0.00000 0.00000 1.00000
N4 N 0.50000 0.50000 0.50000 1.00000
O1 O 0.25512 0.74488 0.24488 1.00000
O2 O 0.74488 0.24488 0.25512 1.00000
O3 O 0.24488 0.25512 0.74488 1.00000
O4 O 0.75512 0.75512 0.75512 1.00000
O5 O 0.74488 0.25512 0.75512 1.00000
O6 O 0.25512 0.75512 0.74488 1.00000
O7 O 0.75512 0.74488 0.25512 1.00000
O8 O 0.24488 0.24488 0.24488 1.00000
O9 O 0.06889 0.82414 0.26432 1.00000
O10 O 0.93111 0.32414 0.23568 1.00000
O11 O 0.43111 0.17586 0.76432 1.00000
O12 O 0.56889 0.67586 0.73568 1.00000
O13 O 0.26432 0.06889 0.82414 1.00000
O14 O 0.23568 0.93111 0.32414 1.00000
O15 O 0.76432 0.43111 0.17586 1.00000
O16 O 0.73568 0.56889 0.67586 1.00000
O17 O 0.82414 0.26432 0.06889 1.00000
O18 O 0.32414 0.23568 0.93111 1.00000
O19 O 0.17586 0.76432 0.43111 1.00000
O20 O 0.67586 0.73568 0.56889 1.00000
O21 O 0.93111 0.17586 0.73568 1.00000
O22 O 0.06889 0.67586 0.76432 1.00000
O23 O 0.56889 0.82414 0.23568 1.00000
O24 O 0.43111 0.32414 0.26432 1.00000
O25 O 0.73568 0.93111 0.17586 1.00000
O26 O 0.76432 0.06889 0.67586 1.00000
O27 O 0.23568 0.56889 0.82414 1.00000
O28 O 0.26432 0.43111 0.32414 1.00000
O29 O 0.17586 0.73568 0.93111 1.00000
O30 O 0.67586 0.76432 0.06889 1.00000
O31 O 0.82414 0.23568 0.56889 1.00000
O32 O 0.32414 0.26432 0.43111 1.00000
O33 O 0.28201 0.53095 0.09814 1.00000
O34 O 0.71799 0.03095 0.40186 1.00000
O35 O 0.21799 0.46905 0.59814 1.00000
O36 O 0.78201 0.96905 0.90186 1.00000
O37 O 0.09814 0.28201 0.53095 1.00000
O38 O 0.40186 0.71799 0.03095 1.00000
O39 O 0.59814 0.21799 0.46905 1.00000
O40 O 0.90186 0.78201 0.96905 1.00000
O41 O 0.53095 0.09814 0.28201 1.00000
O42 O 0.03095 0.40186 0.71799 1.00000
O43 O 0.46905 0.59814 0.21799 1.00000
O44 O 0.96905 0.90186 0.78201 1.00000
O45 O 0.71799 0.46905 0.90186 1.00000
O46 O 0.28201 0.96905 0.59814 1.00000
O47 O 0.78201 0.53095 0.40186 1.00000
O48 O 0.21799 0.03095 0.09814 1.00000
O49 O 0.90186 0.71799 0.46905 1.00000
O50 O 0.59814 0.28201 0.96905 1.00000
O51 O 0.40186 0.78201 0.53095 1.00000
O52 O 0.09814 0.21799 0.03095 1.00000
O53 O 0.46905 0.90186 0.71799 1.00000
O54 O 0.96905 0.59814 0.28201 1.00000
O55 O 0.53095 0.40186 0.78201 1.00000
O56 O 0.03095 0.09814 0.21799 1.00000
O57 O 0.34354 0.46452 0.04073 1.00000
O58 O 0.65646 0.96452 0.45927 1.00000
O59 O 0.15646 0.53548 0.54073 1.00000
O60 O 0.84354 0.03548 0.95927 1.00000
O61 O 0.04073 0.34354 0.46452 1.00000
O62 O 0.45927 0.65646 0.96452 1.00000
O63 O 0.54073 0.15646 0.53548 1.00000
O64 O 0.95927 0.84354 0.03548 1.00000
O65 O 0.46452 0.04073 0.34354 1.00000
O66 O 0.96452 0.45927 0.65646 1.00000
O67 O 0.53548 0.54073 0.15646 1.00000
O68 O 0.03548 0.95927 0.84354 1.00000
O69 O 0.65646 0.53548 0.95927 1.00000
O70 O 0.34354 0.03548 0.54073 1.00000
O71 O 0.84354 0.46452 0.45927 1.00000
O72 O 0.15646 0.96452 0.04073 1.00000
O73 O 0.95927 0.65646 0.53548 1.00000
O74 O 0.54073 0.34354 0.03548 1.00000
O75 O 0.45927 0.84354 0.46452 1.00000
O76 O 0.04073 0.15646 0.96452 1.00000
O77 O 0.53548 0.95927 0.65646 1.00000
O78 O 0.03548 0.54073 0.34354 1.00000
O79 O 0.46452 0.45927 0.84354 1.00000
O80 O 0.96452 0.04073 0.15646 1.00000
