AgH8C2S2BrN4
Alexandria ALEXAlex-ID: agm005282701 · 空间群: P2_1/c (#14)
基础信息
化学式
AgH8C2S2BrN4
Alex-ID
agm005282701
元素数
6
位点数
144
空间群
P2_1/c (#14)
晶系
monoclinic
体积
2,061.17
ų
晶胞参数 a
6.2054
Å
晶胞参数 b
8.7580
Å
晶胞参数 c
38.0098
Å
α 角
90.00
°
β 角
93.80
°
γ 角
90.00
°
组成
元素组成（原子分数）
组成信息
化学式
AgH8C2S2BrN4
Ag
8.00 · 5.6%
H
64.00 · 44.4%
C
16.00 · 11.1%
S
16.00 · 11.1%
Br
8.00 · 5.6%
N
32.00 · 22.2%
能量与稳定性
凸包上方能量
0.0232
eV/atom
形成能
-0.4912
eV/atom
校正后总能量
-782.3728
eV
原始总能量
-771.7575
eV
电子结构
间接带隙
2.9224
eV
直接带隙
2.9361
eV
费米能级态密度
0.0000
总磁矩
0.0000
μB
其他信息
原型 ID
ABC2D2E4F8_4_spg14
分解产物
H7C3BrN6 H8SN2 Ag2S H8S5N2 H4BrN C
计算时间
2024-10-18 14:57:07
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: agm005282701).
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 agm005282701
data_agm005282701
_cell_length_a 6.20544
_cell_length_b 8.75799
_cell_length_c 38.00982
_cell_angle_alpha 90.00000
_cell_angle_beta 93.80463
_cell_angle_gamma 90.00000
_cell_volume 2061.17452
_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
Ag1 Ag 0.69284 0.82486 0.59448 1.00000
Ag2 Ag 0.30716 0.32486 0.90552 1.00000
Ag3 Ag 0.30716 0.17514 0.40552 1.00000
Ag4 Ag 0.69284 0.67514 0.09448 1.00000
Ag5 Ag 0.38490 0.75735 0.65766 1.00000
Ag6 Ag 0.61510 0.25735 0.84234 1.00000
Ag7 Ag 0.61510 0.24265 0.34234 1.00000
Ag8 Ag 0.38490 0.74265 0.15766 1.00000
H1 H 0.30171 0.98119 0.79080 1.00000
H2 H 0.69829 0.48119 0.70920 1.00000
H3 H 0.69829 0.01881 0.20920 1.00000
H4 H 0.30171 0.51881 0.29080 1.00000
H5 H 0.57155 0.99084 0.77953 1.00000
H6 H 0.42845 0.49084 0.72047 1.00000
H7 H 0.42845 0.00916 0.22047 1.00000
H8 H 0.57155 0.50916 0.27953 1.00000
H9 H 0.04021 0.87860 0.75271 1.00000
H10 H 0.95979 0.37860 0.74729 1.00000
H11 H 0.95979 0.12140 0.24729 1.00000
H12 H 0.04021 0.62140 0.25271 1.00000
H13 H 0.10769 0.79645 0.71288 1.00000
H14 H 0.89231 0.29645 0.78712 1.00000
H15 H 0.89231 0.20355 0.28712 1.00000
H16 H 0.10769 0.70355 0.21288 1.00000
H17 H 0.01619 0.50889 0.57604 1.00000
H18 H 0.98381 0.00889 0.92396 1.00000
H19 H 0.98381 0.49111 0.42396 1.00000
H20 H 0.01619 0.99111 0.07604 1.00000
H21 H 0.11156 0.52063 0.62064 1.00000
H22 H 0.88844 0.02063 0.87936 1.00000
H23 H 0.88844 0.47937 0.37936 1.00000
H24 H 0.11156 0.97937 0.12064 1.00000
H25 H 0.27548 0.47058 0.53270 1.00000
H26 H 0.72452 0.97058 0.96730 1.00000
H27 H 0.72452 0.52942 0.46730 1.00000
H28 H 0.27548 0.02942 0.03270 1.00000
H29 H 0.53768 0.53908 0.54387 1.00000
H30 H 0.46232 0.03908 0.95613 1.00000
H31 H 0.46232 0.46092 0.45613 1.00000
H32 H 0.53768 0.96092 0.04387 1.00000
H33 H 0.87124 0.28174 0.64683 1.00000
H34 H 0.12876 0.78174 0.85317 1.00000
H35 H 0.12876 0.71826 0.35317 1.00000
H36 H 0.87124 0.21826 0.14683 1.00000
H37 H 0.76001 0.14050 0.61782 1.00000
H38 H 0.23999 0.64050 0.88218 1.00000
H39 H 0.23999 0.85950 0.38218 1.00000
H40 H 0.76001 0.35950 0.11782 1.00000
H41 H 0.19341 0.24394 0.67783 1.00000
H42 H 0.80659 0.74394 0.82217 1.00000
H43 H 0.80659 0.75606 0.32217 1.00000
H44 H 0.19341 0.25606 0.17783 1.00000
H45 H 0.32595 0.06494 0.67651 1.00000
H46 H 0.67405 0.56494 0.82349 1.00000
H47 H 0.67405 0.93506 0.32349 1.00000
H48 H 0.32595 0.43506 0.17651 1.00000
H49 H 0.79252 0.24417 0.49398 1.00000
H50 H 0.20748 0.74417 0.00602 1.00000
H51 H 0.20748 0.75583 0.50602 1.00000
H52 H 0.79252 0.25583 0.99398 1.00000
H53 H 0.51821 0.21890 0.50213 1.00000
H54 H 0.48179 0.71890 0.99787 1.00000
H55 H 0.48179 0.78110 0.49787 1.00000
H56 H 0.51821 0.28110 0.00213 1.00000
H57 H 0.05941 0.13821 0.52998 1.00000
H58 H 0.94059 0.63821 0.97002 1.00000
H59 H 0.94059 0.86179 0.47002 1.00000
H60 H 0.05941 0.36179 0.02998 1.00000
H61 H 0.99805 0.03556 0.56768 1.00000
H62 H 0.00195 0.53556 0.93232 1.00000
H63 H 0.00195 0.96444 0.43232 1.00000
H64 H 0.99805 0.46444 0.06768 1.00000
C1 C 0.35977 0.89580 0.74196 1.00000
C2 C 0.64023 0.39580 0.75804 1.00000
C3 C 0.64023 0.10420 0.25804 1.00000
C4 C 0.35977 0.60420 0.24196 1.00000
C5 C 0.34350 0.53048 0.58499 1.00000
C6 C 0.65650 0.03048 0.91501 1.00000
C7 C 0.65650 0.46952 0.41501 1.00000
C8 C 0.34350 0.96952 0.08499 1.00000
C9 C 0.04574 0.08362 0.64518 1.00000
C10 C 0.95426 0.58362 0.85482 1.00000
C11 C 0.95426 0.91638 0.35482 1.00000
C12 C 0.04574 0.41638 0.14518 1.00000
C13 C 0.73635 0.12456 0.53887 1.00000
C14 C 0.26365 0.62456 0.96113 1.00000
C15 C 0.26365 0.87544 0.46113 1.00000
C16 C 0.73635 0.37544 0.03887 1.00000
S1 S 0.55475 0.87152 0.71224 1.00000
S2 S 0.44525 0.37152 0.78776 1.00000
S3 S 0.44525 0.12848 0.28776 1.00000
S4 S 0.55475 0.62848 0.21224 1.00000
S5 S 0.55341 0.57389 0.61637 1.00000
S6 S 0.44659 0.07389 0.88363 1.00000
S7 S 0.44659 0.42611 0.38363 1.00000
S8 S 0.55341 0.92611 0.11637 1.00000
S9 S 0.06374 0.90391 0.62666 1.00000
S10 S 0.93626 0.40391 0.87334 1.00000
S11 S 0.93626 0.09609 0.37334 1.00000
S12 S 0.06374 0.59609 0.12666 1.00000
S13 S 0.53998 0.06232 0.56559 1.00000
S14 S 0.46002 0.56232 0.93441 1.00000
S15 S 0.46002 0.93768 0.43441 1.00000
S16 S 0.53998 0.43768 0.06559 1.00000
Br1 Br 0.84030 0.67719 0.52366 1.00000
Br2 Br 0.15970 0.17719 0.97634 1.00000
Br3 Br 0.15970 0.32281 0.47634 1.00000
Br4 Br 0.84030 0.82281 0.02366 1.00000
Br5 Br 0.05868 0.50766 0.68496 1.00000
Br6 Br 0.94132 0.00766 0.81504 1.00000
Br7 Br 0.94132 0.49234 0.31504 1.00000
Br8 Br 0.05868 0.99234 0.18496 1.00000
N1 N 0.41667 0.95617 0.77353 1.00000
N2 N 0.58333 0.45617 0.72647 1.00000
N3 N 0.58333 0.04383 0.22647 1.00000
N4 N 0.41667 0.54383 0.27353 1.00000
N5 N 0.15214 0.85878 0.73474 1.00000
N6 N 0.84786 0.35878 0.76526 1.00000
N7 N 0.84786 0.14122 0.26526 1.00000
N8 N 0.15214 0.64122 0.23474 1.00000
N9 N 0.14302 0.50996 0.59464 1.00000
N10 N 0.85698 0.00996 0.90536 1.00000
N11 N 0.85698 0.49004 0.40536 1.00000
N12 N 0.14302 0.99004 0.09464 1.00000
N13 N 0.38715 0.51133 0.55151 1.00000
N14 N 0.61285 0.01133 0.94849 1.00000
N15 N 0.61285 0.48867 0.44849 1.00000
N16 N 0.38715 0.98867 0.05151 1.00000
N17 N 0.87616 0.17375 0.63672 1.00000
N18 N 0.12384 0.67375 0.86328 1.00000
N19 N 0.12384 0.82625 0.36328 1.00000
N20 N 0.87616 0.32625 0.13672 1.00000
N21 N 0.20300 0.13572 0.66769 1.00000
N22 N 0.79700 0.63572 0.83231 1.00000
N23 N 0.79700 0.86428 0.33231 1.00000
N24 N 0.20300 0.36428 0.16769 1.00000
N25 N 0.67765 0.20402 0.50978 1.00000
N26 N 0.32235 0.70402 0.99022 1.00000
N27 N 0.32235 0.79598 0.49022 1.00000
N28 N 0.67765 0.29598 0.00978 1.00000
N29 N 0.94736 0.10039 0.54645 1.00000
N30 N 0.05264 0.60039 0.95355 1.00000
N31 N 0.05264 0.89961 0.45355 1.00000
N32 N 0.94736 0.39961 0.04645 1.00000
