NaAl2H18S4N4ClO18
Alexandria ALEXAlex-ID: agm005260174 · 空间群: I4_1/acd (#142)
基础信息
化学式
NaAl2H18S4N4ClO18
Alex-ID
agm005260174
元素数
7
位点数
192
空间群
I4_1/acd (#142)
晶系
tetragonal
体积
1,928.97
ų
晶胞参数 a
11.2493
Å
晶胞参数 b
14.2517
Å
晶胞参数 c
14.2517
Å
α 角
81.04
°
β 角
66.75
°
γ 角
66.75
°
组成
元素组成（原子分数）
组成信息
化学式
NaAl2H18S4N4ClO18
Na
4.00 · 2.1%
Al
8.00 · 4.2%
H
72.00 · 37.5%
S
16.00 · 8.3%
N
16.00 · 8.3%
Cl
4.00 · 2.1%
O
72.00 · 37.5%
能量与稳定性
凸包上方能量
0.0000
eV/atom
形成能
-1.6470
eV/atom
校正后总能量
-1,140.0049
eV
原始总能量
-1,078.8246
eV
电子结构
间接带隙
5.3549
eV
直接带隙
5.3673
eV
费米能级态密度
0.0000
总磁矩
0.0000
μB
其他信息
原型 ID
ABC2D4E4F18G18_1_spg142
分解产物
NaAl2H18S4N4ClO18
计算时间
2023-04-30 06:38:01.719701
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: agm005260174).
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
|
拖拽旋转 · 滚轮缩放 · 右键平移
原始 CIF 数据
# CIF generated by HEAS from Alexandria entry agm005260174
data_agm005260174
_cell_length_a 11.24934
_cell_length_b 14.25170
_cell_length_c 14.25170
_cell_angle_alpha 81.03902
_cell_angle_beta 66.75481
_cell_angle_gamma 66.75481
_cell_volume 1928.97001
_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
Na1 Na 0.12500 0.75000 0.25000 1.00000
Na2 Na 0.62500 0.75000 0.25000 1.00000
Na3 Na 0.37500 0.25000 0.75000 1.00000
Na4 Na 0.87500 0.25000 0.75000 1.00000
Al1 Al 0.42872 0.25000 0.14256 1.00000
Al2 Al 0.32128 0.85744 0.75000 1.00000
Al3 Al 0.17872 0.75000 0.64256 1.00000
Al4 Al 0.07128 0.35744 0.25000 1.00000
Al5 Al 0.57128 0.75000 0.85744 1.00000
Al6 Al 0.67872 0.14256 0.25000 1.00000
Al7 Al 0.82128 0.25000 0.35744 1.00000
Al8 Al 0.92872 0.64256 0.75000 1.00000
H1 H 0.89987 0.51153 0.43201 1.00000
H2 H 0.34340 0.56799 0.48847 1.00000
H3 H 0.91139 0.48847 0.93201 1.00000
H4 H 0.83187 0.06799 0.51153 1.00000
H5 H 0.10013 0.48847 0.56799 1.00000
H6 H 0.65660 0.43201 0.51153 1.00000
H7 H 0.08861 0.51153 0.06799 1.00000
H8 H 0.16813 0.93201 0.48847 1.00000
H9 H 0.39987 0.93201 0.01153 1.00000
H10 H 0.84340 0.98847 0.06799 1.00000
H11 H 0.41139 0.43201 0.98847 1.00000
H12 H 0.33187 0.01153 0.56799 1.00000
H13 H 0.60013 0.06799 0.98847 1.00000
H14 H 0.15660 0.01153 0.93201 1.00000
H15 H 0.58861 0.56799 0.01153 1.00000
H16 H 0.66813 0.98847 0.43201 1.00000
H17 H 0.85547 0.61756 0.36246 1.00000
H18 H 0.33548 0.63754 0.38244 1.00000
H19 H 0.97302 0.38244 0.86246 1.00000
H20 H 0.71793 0.13754 0.61756 1.00000
H21 H 0.14453 0.38244 0.63754 1.00000
H22 H 0.66452 0.36246 0.61756 1.00000
H23 H 0.02698 0.61756 0.13754 1.00000
H24 H 0.28207 0.86246 0.38244 1.00000
H25 H 0.35547 0.86246 0.11756 1.00000
H26 H 0.83548 0.88244 0.13754 1.00000
H27 H 0.47302 0.36246 0.88244 1.00000
H28 H 0.21793 0.11756 0.63754 1.00000
H29 H 0.64453 0.13754 0.88244 1.00000
H30 H 0.16452 0.11756 0.86246 1.00000
H31 H 0.52698 0.63754 0.11756 1.00000
H32 H 0.78207 0.88244 0.36246 1.00000
H33 H 0.76048 0.62020 0.48813 1.00000
H34 H 0.36881 0.51187 0.37980 1.00000
H35 H 0.88068 0.37980 0.98813 1.00000
H36 H 0.74860 0.01187 0.62020 1.00000
H37 H 0.23952 0.37980 0.51187 1.00000
H38 H 0.63119 0.48813 0.62020 1.00000
H39 H 0.11932 0.62020 0.01187 1.00000
H40 H 0.25140 0.98813 0.37980 1.00000
H41 H 0.26048 0.98813 0.12020 1.00000
H42 H 0.86881 0.87980 0.01187 1.00000
H43 H 0.38068 0.48813 0.87980 1.00000
H44 H 0.24860 0.12020 0.51187 1.00000
H45 H 0.73952 0.01187 0.87980 1.00000
H46 H 0.13119 0.12020 0.98813 1.00000
H47 H 0.61932 0.51187 0.12020 1.00000
H48 H 0.75140 0.87980 0.48813 1.00000
H49 H 0.92809 0.61761 0.44287 1.00000
H50 H 0.48857 0.55713 0.38239 1.00000
H51 H 0.04570 0.38239 0.94287 1.00000
H52 H 0.87096 0.05713 0.61761 1.00000
H53 H 0.07191 0.38239 0.55713 1.00000
H54 H 0.51143 0.44287 0.61761 1.00000
H55 H 0.95430 0.61761 0.05713 1.00000
H56 H 0.12904 0.94287 0.38239 1.00000
H57 H 0.42809 0.94287 0.11761 1.00000
H58 H 0.98857 0.88239 0.05713 1.00000
H59 H 0.54570 0.44287 0.88239 1.00000
H60 H 0.37096 0.11761 0.55713 1.00000
H61 H 0.57191 0.05713 0.88239 1.00000
H62 H 0.01143 0.11761 0.94287 1.00000
H63 H 0.45430 0.55713 0.11761 1.00000
H64 H 0.62904 0.88239 0.44287 1.00000
H65 H 0.25000 0.20989 0.29011 1.00000
H66 H 0.25000 0.70989 0.79011 1.00000
H67 H 0.95989 0.79011 0.79011 1.00000
H68 H 0.04011 0.20989 0.20989 1.00000
H69 H 0.75000 0.79011 0.70989 1.00000
H70 H 0.75000 0.29011 0.20989 1.00000
H71 H 0.45989 0.29011 0.29011 1.00000
H72 H 0.54011 0.70989 0.70989 1.00000
S1 S 0.26938 0.47353 0.22140 1.00000
S2 S 0.46431 0.77860 0.52647 1.00000
S3 S 0.24291 0.52647 0.72140 1.00000
S4 S 0.99078 0.27860 0.47353 1.00000
S5 S 0.73062 0.52647 0.77860 1.00000
S6 S 0.53569 0.22140 0.47353 1.00000
S7 S 0.75709 0.47353 0.27860 1.00000
S8 S 0.00922 0.72140 0.52647 1.00000
S9 S 0.76938 0.72140 0.97353 1.00000
S10 S 0.96431 0.02647 0.27860 1.00000
S11 S 0.74291 0.22140 0.02647 1.00000
S12 S 0.49078 0.97353 0.77860 1.00000
S13 S 0.23062 0.27860 0.02647 1.00000
S14 S 0.03569 0.97353 0.72140 1.00000
S15 S 0.25709 0.77860 0.97353 1.00000
S16 S 0.50922 0.02647 0.22140 1.00000
N1 N 0.85993 0.59056 0.43334 1.00000
N2 N 0.38382 0.56666 0.40944 1.00000
N3 N 0.95049 0.40944 0.93334 1.00000
N4 N 0.79327 0.06666 0.59056 1.00000
N5 N 0.14007 0.40944 0.56666 1.00000
N6 N 0.61618 0.43334 0.59056 1.00000
N7 N 0.04951 0.59056 0.06666 1.00000
N8 N 0.20673 0.93334 0.40944 1.00000
N9 N 0.35993 0.93334 0.09056 1.00000
N10 N 0.88382 0.90944 0.06666 1.00000
N11 N 0.45049 0.43334 0.90944 1.00000
N12 N 0.29327 0.09056 0.56666 1.00000
N13 N 0.64007 0.06666 0.90944 1.00000
N14 N 0.11618 0.09056 0.93334 1.00000
N15 N 0.54951 0.56666 0.09056 1.00000
N16 N 0.70673 0.90944 0.43334 1.00000
Cl1 Cl 0.87500 0.75000 0.25000 1.00000
Cl2 Cl 0.37500 0.75000 0.25000 1.00000
Cl3 Cl 0.12500 0.25000 0.75000 1.00000
Cl4 Cl 0.62500 0.25000 0.75000 1.00000
O1 O 0.37234 0.39742 0.13483 1.00000
O2 O 0.40459 0.86517 0.60258 1.00000
O3 O 0.26976 0.60258 0.63483 1.00000
O4 O 0.00717 0.36517 0.39742 1.00000
O5 O 0.62766 0.60258 0.86517 1.00000
O6 O 0.59541 0.13483 0.39742 1.00000
O7 O 0.73024 0.39742 0.36517 1.00000
O8 O 0.99283 0.63483 0.60258 1.00000
O9 O 0.87234 0.63483 0.89742 1.00000
O10 O 0.90459 0.10258 0.36517 1.00000
O11 O 0.76976 0.13483 0.10258 1.00000
O12 O 0.50717 0.89742 0.86517 1.00000
O13 O 0.12766 0.36517 0.10258 1.00000
O14 O 0.09541 0.89742 0.63483 1.00000
O15 O 0.23024 0.86517 0.89742 1.00000
O16 O 0.49283 0.10258 0.13483 1.00000
O17 O 0.30979 0.44521 0.31079 1.00000
O18 O 0.56579 0.68921 0.55479 1.00000
O19 O 0.25500 0.55479 0.81079 1.00000
O20 O 0.12058 0.18921 0.44521 1.00000
O21 O 0.69021 0.55479 0.68921 1.00000
O22 O 0.43421 0.31079 0.44521 1.00000
O23 O 0.74500 0.44521 0.18921 1.00000
O24 O 0.87942 0.81079 0.55479 1.00000
O25 O 0.80979 0.81079 0.94521 1.00000
O26 O 0.06579 0.05479 0.18921 1.00000
O27 O 0.75500 0.31079 0.05479 1.00000
O28 O 0.62058 0.94521 0.68921 1.00000
O29 O 0.19021 0.18921 0.05479 1.00000
O30 O 0.93421 0.94521 0.81079 1.00000
O31 O 0.24500 0.68921 0.94521 1.00000
O32 O 0.37942 0.05479 0.31079 1.00000
O33 O 0.12750 0.47130 0.24574 1.00000
O34 O 0.34454 0.75426 0.52870 1.00000
O35 O 0.09879 0.52870 0.74574 1.00000
O36 O 0.87324 0.25426 0.47130 1.00000
O37 O 0.87250 0.52870 0.75426 1.00000
O38 O 0.65546 0.24574 0.47130 1.00000
O39 O 0.90121 0.47130 0.25426 1.00000
O40 O 0.12676 0.74574 0.52870 1.00000
O41 O 0.62750 0.74574 0.97130 1.00000
O42 O 0.84454 0.02870 0.25426 1.00000
O43 O 0.59879 0.24574 0.02870 1.00000
O44 O 0.37324 0.97130 0.75426 1.00000
O45 O 0.37250 0.25426 0.02870 1.00000
O46 O 0.15546 0.97130 0.74574 1.00000
O47 O 0.40121 0.75426 0.97130 1.00000
O48 O 0.62676 0.02870 0.24574 1.00000
O49 O 0.26842 0.57521 0.18040 1.00000
O50 O 0.52402 0.81960 0.42479 1.00000
O51 O 0.34362 0.42479 0.68040 1.00000
O52 O 0.94881 0.31960 0.57521 1.00000
O53 O 0.73158 0.42479 0.81960 1.00000
O54 O 0.47598 0.18040 0.57521 1.00000
O55 O 0.65638 0.57521 0.31960 1.00000
O56 O 0.05119 0.68040 0.42479 1.00000
O57 O 0.76842 0.68040 0.07521 1.00000
O58 O 0.02402 0.92479 0.31960 1.00000
O59 O 0.84362 0.18040 0.92479 1.00000
O60 O 0.44881 0.07521 0.81960 1.00000
O61 O 0.23158 0.31960 0.92479 1.00000
O62 O 0.97598 0.07521 0.68040 1.00000
O63 O 0.15638 0.81960 0.07521 1.00000
O64 O 0.55119 0.92479 0.18040 1.00000
O65 O 0.25000 0.26289 0.23711 1.00000
O66 O 0.25000 0.76289 0.73711 1.00000
O67 O 0.01289 0.73711 0.73711 1.00000
O68 O 0.98711 0.26289 0.26289 1.00000
O69 O 0.75000 0.73711 0.76289 1.00000
O70 O 0.75000 0.23711 0.26289 1.00000
O71 O 0.51289 0.23711 0.23711 1.00000
O72 O 0.48711 0.76289 0.76289 1.00000
