K9AlS7
Alexandria ALEXAlex-ID: agm008298974 · 空间群: P2_1/c (#14)
基础信息
化学式
K9AlS7
Alex-ID
agm008298974
元素数
3
位点数
68
空间群
P2_1/c (#14)
晶系
monoclinic
体积
1,999.59
ų
晶胞参数 a
10.7875
Å
晶胞参数 b
7.9427
Å
晶胞参数 c
23.9389
Å
α 角
90.00
°
β 角
102.87
°
γ 角
90.00
°
组成
元素组成（原子分数）
组成信息
化学式
K9AlS7
K
36.00 · 52.9%
Al
4.00 · 5.9%
S
28.00 · 41.2%
能量与稳定性
凸包上方能量
0.0000
eV/atom
形成能
-1.3992
eV/atom
校正后总能量
-265.3780
eV
原始总能量
-246.8011
eV
电子结构
间接带隙
2.5478
eV
直接带隙
2.5585
eV
费米能级态密度
0.0000
总磁矩
0.5493
μB
其他信息
原型 ID
AB7C9_0_spg14
分解产物
K9AlS7
计算时间
2025-01-25 12:22:01
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: agm008298974).
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 agm008298974
data_agm008298974
_cell_length_a 10.78746
_cell_length_b 7.94275
_cell_length_c 23.93888
_cell_angle_alpha 90.00000
_cell_angle_beta 102.87248
_cell_angle_gamma 90.00000
_cell_volume 1999.58524
_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
K1 K 0.78848 0.42860 0.79511 1.00000
K2 K 0.78848 0.07140 0.29511 1.00000
K3 K 0.66332 0.03311 0.56274 1.00000
K4 K 0.38841 0.64563 0.55000 1.00000
K5 K 0.66332 0.46689 0.06274 1.00000
K6 K 0.14763 0.07983 0.54615 1.00000
K7 K 0.24202 0.06783 0.28260 1.00000
K8 K 0.26922 0.45027 0.41295 1.00000
K9 K 0.21152 0.92860 0.70489 1.00000
K10 K 0.14763 0.42017 0.04615 1.00000
K11 K 0.38841 0.85437 0.05000 1.00000
K12 K 0.91878 0.44708 0.42006 1.00000
K13 K 0.48898 0.59289 0.72500 1.00000
K14 K 0.85237 0.57983 0.95385 1.00000
K15 K 0.08122 0.94708 0.07994 1.00000
K16 K 0.95449 0.25438 0.66578 1.00000
K17 K 0.51102 0.09289 0.77500 1.00000
K18 K 0.33668 0.96689 0.43726 1.00000
K19 K 0.24202 0.43217 0.78260 1.00000
K20 K 0.73078 0.54973 0.58705 1.00000
K21 K 0.21152 0.57140 0.20489 1.00000
K22 K 0.95449 0.24562 0.16578 1.00000
K23 K 0.04551 0.75438 0.83422 1.00000
K24 K 0.61159 0.35437 0.45000 1.00000
K25 K 0.85237 0.92017 0.45385 1.00000
K26 K 0.48898 0.90711 0.22500 1.00000
K27 K 0.33668 0.53311 0.93726 1.00000
K28 K 0.04551 0.74562 0.33422 1.00000
K29 K 0.75798 0.93217 0.71740 1.00000
K30 K 0.61159 0.14563 0.95000 1.00000
K31 K 0.51102 0.40711 0.27500 1.00000
K32 K 0.75798 0.56783 0.21740 1.00000
K33 K 0.91878 0.05292 0.92006 1.00000
K34 K 0.26922 0.04973 0.91295 1.00000
K35 K 0.08122 0.55292 0.57994 1.00000
K36 K 0.73078 0.95027 0.08705 1.00000
Al1 Al 0.55310 0.80088 0.37157 1.00000
Al2 Al 0.55310 0.69912 0.87157 1.00000
Al3 Al 0.44690 0.19912 0.62843 1.00000
Al4 Al 0.44690 0.30088 0.12843 1.00000
S1 S 0.93614 0.85194 0.63127 1.00000
S2 S 0.93614 0.64806 0.13127 1.00000
S3 S 0.12262 0.73229 0.46926 1.00000
S4 S 0.06386 0.14806 0.36873 1.00000
S5 S 0.45718 0.91322 0.64536 1.00000
S6 S 0.28332 0.30446 0.66498 1.00000
S7 S 0.64163 0.30103 0.67546 1.00000
S8 S 0.58665 0.75785 0.96776 1.00000
S9 S 0.71668 0.80446 0.83502 1.00000
S10 S 0.02941 0.16078 0.80375 1.00000
S11 S 0.54282 0.41322 0.85464 1.00000
S12 S 0.35837 0.80103 0.82454 1.00000
S13 S 0.45718 0.58678 0.14536 1.00000
S14 S 0.41335 0.25785 0.53224 1.00000
S15 S 0.87738 0.26771 0.53074 1.00000
S16 S 0.35837 0.69897 0.32454 1.00000
S17 S 0.58665 0.74215 0.46776 1.00000
S18 S 0.71668 0.69554 0.33502 1.00000
S19 S 0.97059 0.83922 0.19625 1.00000
S20 S 0.41335 0.24215 0.03224 1.00000
S21 S 0.06386 0.35194 0.86873 1.00000
S22 S 0.87738 0.23229 0.03074 1.00000
S23 S 0.12262 0.76771 0.96926 1.00000
S24 S 0.02941 0.33922 0.30375 1.00000
S25 S 0.64163 0.19897 0.17546 1.00000
S26 S 0.97059 0.66078 0.69625 1.00000
S27 S 0.54282 0.08678 0.35464 1.00000
S28 S 0.28332 0.19554 0.16498 1.00000
