CuH24C9S3IN6
Alexandria ALEXAlex-ID: agm005231120 · 空间群: P-1 (#2)
基础信息
化学式
CuH24C9S3IN6
Alex-ID
agm005231120
元素数
6
位点数
88
空间群
P-1 (#2)
晶系
triclinic
体积
1,050.39
ų
晶胞参数 a
8.3366
Å
晶胞参数 b
10.5488
Å
晶胞参数 c
13.1318
Å
α 角
68.17
°
β 角
81.64
°
γ 角
79.55
°
组成
元素组成（原子分数）
组成信息
化学式
CuH24C9S3IN6
Cu
2.00 · 2.3%
H
48.00 · 54.5%
C
18.00 · 20.5%
S
6.00 · 6.8%
I
2.00 · 2.3%
N
12.00 · 13.6%
能量与稳定性
凸包上方能量
0.1212
eV/atom
形成能
-0.3479
eV/atom
校正后总能量
-483.7665
eV
原始总能量
-479.7858
eV
电子结构
间接带隙
2.5679
eV
直接带隙
2.5766
eV
费米能级态密度
0.0000
总磁矩
0.0000
μB
其他信息
原型 ID
ABC3D6E9F24_0_spg2
分解产物
H8SN2 H7IN2 Cu3S2 H4IN H4C C
计算时间
2024-10-19 12:58:07
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: agm005231120).
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 agm005231120
data_agm005231120
_cell_length_a 8.33659
_cell_length_b 10.54876
_cell_length_c 13.13180
_cell_angle_alpha 68.17149
_cell_angle_beta 81.64166
_cell_angle_gamma 79.54853
_cell_volume 1050.38691
_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
Cu1 Cu 0.87037 0.59852 0.46635 1.00000
Cu2 Cu 0.12963 0.40148 0.53365 1.00000
H1 H 0.98939 0.38297 0.73400 1.00000
H2 H 0.01061 0.61703 0.26600 1.00000
H3 H 0.92900 0.67684 0.81275 1.00000
H4 H 0.07100 0.32316 0.18725 1.00000
H5 H 0.60138 0.69888 0.37476 1.00000
H6 H 0.39862 0.30112 0.62524 1.00000
H7 H 0.57922 0.99213 0.13483 1.00000
H8 H 0.42078 0.00787 0.86517 1.00000
H9 H 0.73587 0.82389 0.50352 1.00000
H10 H 0.26413 0.17611 0.49648 1.00000
H11 H 0.54156 0.75246 0.77059 1.00000
H12 H 0.45844 0.24754 0.22941 1.00000
H13 H 0.81361 0.50303 0.89777 1.00000
H14 H 0.18639 0.49697 0.10223 1.00000
H15 H 0.85661 0.32700 0.90955 1.00000
H16 H 0.14339 0.67300 0.09045 1.00000
H17 H 0.01153 0.40668 0.93313 1.00000
H18 H 0.98847 0.59332 0.06687 1.00000
H19 H 0.00166 0.86073 0.59458 1.00000
H20 H 0.99834 0.13927 0.40542 1.00000
H21 H 0.00094 0.88691 0.72183 1.00000
H22 H 0.99906 0.11309 0.27817 1.00000
H23 H 0.18313 0.81011 0.66485 1.00000
H24 H 0.81687 0.18989 0.33515 1.00000
H25 H 0.47431 0.79387 0.16006 1.00000
H26 H 0.52569 0.20613 0.83994 1.00000
H27 H 0.37315 0.70772 0.29119 1.00000
H28 H 0.62685 0.29228 0.70881 1.00000
H29 H 0.36189 0.89178 0.23950 1.00000
H30 H 0.63811 0.10822 0.76050 1.00000
H31 H 0.93786 0.99261 0.12696 1.00000
H32 H 0.06214 0.00739 0.87304 1.00000
H33 H 0.80907 0.07319 0.01591 1.00000
H34 H 0.19093 0.92681 0.98409 1.00000
H35 H 0.79818 0.14405 0.12152 1.00000
H36 H 0.20182 0.85595 0.87848 1.00000
H37 H 0.69047 0.92316 0.68399 1.00000
H38 H 0.30953 0.07684 0.31601 1.00000
H39 H 0.69560 0.02578 0.54085 1.00000
H40 H 0.30440 0.97422 0.45915 1.00000
H41 H 0.50638 0.97889 0.61597 1.00000
H42 H 0.49362 0.02111 0.38403 1.00000
H43 H 0.54529 0.47724 0.82585 1.00000
H44 H 0.45471 0.52276 0.17415 1.00000
H45 H 0.38752 0.58486 0.87425 1.00000
H46 H 0.61248 0.41514 0.12575 1.00000
H47 H 0.36250 0.54369 0.75750 1.00000
H48 H 0.63750 0.45631 0.24250 1.00000
C1 C 0.01239 0.58026 0.70102 1.00000
C2 C 0.98761 0.41974 0.29898 1.00000
C3 C 0.90914 0.42339 0.88287 1.00000
C4 C 0.09086 0.57661 0.11713 1.00000
C5 C 0.04883 0.81760 0.67631 1.00000
C6 C 0.95117 0.18240 0.32369 1.00000
C7 C 0.71073 0.85130 0.25828 1.00000
C8 C 0.28927 0.14870 0.74172 1.00000
C9 C 0.44099 0.79428 0.24434 1.00000
C10 C 0.55901 0.20572 0.75566 1.00000
C11 C 0.81624 0.04771 0.10431 1.00000
C12 C 0.18376 0.95229 0.89569 1.00000
C13 C 0.60384 0.70372 0.63200 1.00000
C14 C 0.39616 0.29628 0.36800 1.00000
C15 C 0.63830 0.94307 0.60616 1.00000
C16 C 0.36170 0.05693 0.39384 1.00000
C17 C 0.45023 0.56725 0.80036 1.00000
C18 C 0.54977 0.43275 0.19964 1.00000
S1 S 0.09349 0.60412 0.56718 1.00000
S2 S 0.90651 0.39588 0.43282 1.00000
S3 S 0.88731 0.80944 0.32603 1.00000
S4 S 0.11269 0.19056 0.67397 1.00000
S5 S 0.62968 0.57378 0.57996 1.00000
S6 S 0.37032 0.42622 0.42004 1.00000
I1 I 0.68129 0.78613 0.93467 1.00000
I2 I 0.31871 0.21387 0.06533 1.00000
N1 N 0.96427 0.45961 0.76664 1.00000
N2 N 0.03573 0.54039 0.23336 1.00000
N3 N 0.99757 0.68377 0.73972 1.00000
N4 N 0.00243 0.31623 0.26028 1.00000
N5 N 0.58801 0.77512 0.29914 1.00000
N6 N 0.41199 0.22488 0.70086 1.00000
N7 N 0.69222 0.96104 0.16491 1.00000
N8 N 0.30778 0.03896 0.83509 1.00000
N9 N 0.66681 0.82179 0.57515 1.00000
N10 N 0.33319 0.17821 0.42485 1.00000
N11 N 0.51857 0.69181 0.72998 1.00000
N12 N 0.48143 0.30819 0.27002 1.00000
