AlCu6H18SClO19
Alexandria ALEXAlex-ID: agm005223382 · 空间群: P31c (#159)
基础信息
化学式
AlCu6H18SClO19
Alex-ID
agm005223382
元素数
6
位点数
92
空间群
P31c (#159)
晶系
trigonal
体积
875.01
ų
晶胞参数 a
8.3938
Å
晶胞参数 b
8.3937
Å
晶胞参数 c
14.3407
Å
α 角
90.00
°
β 角
90.00
°
γ 角
120.00
°
组成
元素组成（原子分数）
组成信息
化学式
AlCu6H18SClO19
Al
2.00 · 2.2%
Cu
12.00 · 13.0%
H
36.00 · 39.1%
S
2.00 · 2.2%
Cl
2.00 · 2.2%
O
38.00 · 41.3%
能量与稳定性
凸包上方能量
0.0451
eV/atom
形成能
-1.3852
eV/atom
校正后总能量
-500.6567
eV
原始总能量
-472.6428
eV
电子结构
间接带隙
0.3718
eV
直接带隙
0.3894
eV
费米能级态密度
3.3982
总磁矩
12.2418
μB
其他信息
原型 ID
ABCD6E18F19_0_spg159
分解产物
AlH11SO10 CuCl2 H2O CuO
计算时间
2024-10-04 23:29:54
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: agm005223382).
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 agm005223382
data_agm005223382
_cell_length_a 8.39385
_cell_length_b 8.39373
_cell_length_c 14.34067
_cell_angle_alpha 89.99880
_cell_angle_beta 90.00240
_cell_angle_gamma 120.00046
_cell_volume 875.01202
_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 0.33332 0.66664 0.49316 1.00000
Al2 Al 0.66668 0.33336 0.99316 1.00000
Cu1 Cu 0.75701 0.96069 0.50284 1.00000
Cu2 Cu 0.20367 0.24294 0.50287 1.00000
Cu3 Cu 0.03928 0.79628 0.50287 1.00000
Cu4 Cu 0.79632 0.03931 0.00284 1.00000
Cu5 Cu 0.96073 0.75706 0.00287 1.00000
Cu6 Cu 0.24300 0.20372 0.00287 1.00000
Cu7 Cu 0.46014 0.08945 0.48913 1.00000
Cu8 Cu 0.62931 0.53983 0.48913 1.00000
Cu9 Cu 0.91052 0.37066 0.48912 1.00000
Cu10 Cu 0.37069 0.91055 0.98913 1.00000
Cu11 Cu 0.08948 0.46017 0.98913 1.00000
Cu12 Cu 0.53986 0.62934 0.98912 1.00000
H1 H 0.10921 0.75637 0.24611 1.00000
H2 H 0.64715 0.89076 0.24611 1.00000
H3 H 0.24359 0.35284 0.24611 1.00000
H4 H 0.35284 0.24363 0.74611 1.00000
H5 H 0.75639 0.10924 0.74611 1.00000
H6 H 0.89075 0.64716 0.74611 1.00000
H7 H 0.95431 0.54535 0.23860 1.00000
H8 H 0.59102 0.04565 0.23860 1.00000
H9 H 0.45461 0.40897 0.23861 1.00000
H10 H 0.40896 0.45465 0.73860 1.00000
H11 H 0.54537 0.95435 0.73860 1.00000
H12 H 0.04564 0.59103 0.73861 1.00000
H13 H 0.20033 0.02419 0.37283 1.00000
H14 H 0.82387 0.79961 0.37282 1.00000
H15 H 0.97577 0.17611 0.37282 1.00000
H16 H 0.17613 0.97581 0.87283 1.00000
H17 H 0.02425 0.20039 0.87282 1.00000
H18 H 0.79966 0.82389 0.87282 1.00000
H19 H 0.46563 0.88615 0.35395 1.00000
H20 H 0.42047 0.53431 0.35395 1.00000
H21 H 0.11380 0.57947 0.35395 1.00000
H22 H 0.57948 0.11385 0.85395 1.00000
H23 H 0.88616 0.46569 0.85395 1.00000
H24 H 0.53433 0.42053 0.85395 1.00000
H25 H 0.85439 0.53207 0.61728 1.00000
H26 H 0.67770 0.14557 0.61727 1.00000
H27 H 0.46791 0.32230 0.61728 1.00000
H28 H 0.32232 0.46793 0.11728 1.00000
H29 H 0.53213 0.85443 0.11727 1.00000
H30 H 0.14560 0.67770 0.11728 1.00000
H31 H 0.54393 0.75347 0.63422 1.00000
H32 H 0.20956 0.45607 0.63423 1.00000
H33 H 0.24653 0.79036 0.63424 1.00000
H34 H 0.79046 0.24653 0.13422 1.00000
H35 H 0.75349 0.54393 0.13423 1.00000
H36 H 0.45617 0.20964 0.13424 1.00000
S1 S 0.00001 0.00001 0.72348 1.00000
S2 S 1.00000 0.99999 0.22348 1.00000
Cl1 Cl 0.66667 0.33335 0.26980 1.00000
Cl2 Cl 0.33332 0.66670 0.76980 1.00000
O1 O 0.08832 0.63065 0.23190 1.00000
O2 O 0.54233 0.91165 0.23189 1.00000
O3 O 0.36931 0.45767 0.23191 1.00000
O4 O 0.45767 0.36935 0.73190 1.00000
O5 O 0.63068 0.08835 0.73189 1.00000
O6 O 0.91164 0.54233 0.73191 1.00000
O7 O 0.21598 0.03617 0.44246 1.00000
O8 O 0.82019 0.78398 0.44244 1.00000
O9 O 0.96380 0.17978 0.44244 1.00000
O10 O 0.17981 0.96383 0.94246 1.00000
O11 O 0.03621 0.21602 0.94244 1.00000
O12 O 0.78402 0.82022 0.94244 1.00000
O13 O 0.46683 0.88753 0.42282 1.00000
O14 O 0.42068 0.53312 0.42283 1.00000
O15 O 0.11243 0.57927 0.42283 1.00000
O16 O 0.57930 0.11247 0.92282 1.00000
O17 O 0.88756 0.46688 0.92283 1.00000
O18 O 0.53316 0.42073 0.92283 1.00000
O19 O 0.84825 0.54595 0.54770 1.00000
O20 O 0.69771 0.15170 0.54770 1.00000
O21 O 0.45402 0.30227 0.54771 1.00000
O22 O 0.30230 0.45405 0.04770 1.00000
O23 O 0.54601 0.84830 0.04770 1.00000
O24 O 0.15175 0.69773 0.04771 1.00000
O25 O 0.97840 0.15613 0.75919 1.00000
O26 O 0.17773 0.02163 0.75922 1.00000
O27 O 0.84389 0.82229 0.75921 1.00000
O28 O 0.82227 0.84387 0.25919 1.00000
O29 O 0.15610 0.97837 0.25922 1.00000
O30 O 0.02160 0.17771 0.25921 1.00000
O31 O 0.55318 0.74812 0.56646 1.00000
O32 O 0.19496 0.44680 0.56647 1.00000
O33 O 0.25185 0.80500 0.56648 1.00000
O34 O 0.80506 0.25188 0.06646 1.00000
O35 O 0.74817 0.55320 0.06647 1.00000
O36 O 0.44685 0.19500 0.06648 1.00000
O37 O 0.00002 1.00000 0.62005 1.00000
O38 O 0.00003 0.00000 0.12005 1.00000
