As3H12C4S5N
Alexandria ALEXAlex-ID: agm005262373 · 空间群: P-1 (#2)
基础信息
化学式
As3H12C4S5N
Alex-ID
agm005262373
元素数
5
位点数
100
空间群
P-1 (#2)
晶系
triclinic
体积
1,529.17
ų
晶胞参数 a
10.1498
Å
晶胞参数 b
10.6754
Å
晶胞参数 c
14.2755
Å
α 角
93.10
°
β 角
97.07
°
γ 角
93.53
°
组成
元素组成（原子分数）
组成信息
化学式
As3H12C4S5N
As
12.00 · 12.0%
H
48.00 · 48.0%
C
16.00 · 16.0%
S
20.00 · 20.0%
N
4.00 · 4.0%
能量与稳定性
凸包上方能量
0.0659
eV/atom
形成能
-0.3749
eV/atom
校正后总能量
-510.7347
eV
原始总能量
-497.4655
eV
电子结构
间接带隙
1.9942
eV
直接带隙
1.9942
eV
费米能级态密度
0.0000
总磁矩
0.0000
μB
其他信息
原型 ID
AB3C4D5E12_0_spg2
分解产物
H4C H8SN2 As2S3 C
计算时间
2023-05-31 06:33:33.722359
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: agm005262373).
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 agm005262373
data_agm005262373
_cell_length_a 10.14976
_cell_length_b 10.67545
_cell_length_c 14.27554
_cell_angle_alpha 93.09717
_cell_angle_beta 97.06642
_cell_angle_gamma 93.52880
_cell_volume 1529.17456
_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
As1 As 0.07758 0.96338 0.62158 1.00000
As2 As 0.18473 0.76295 0.80803 1.00000
As3 As 0.17435 0.27380 0.70257 1.00000
As4 As 0.18126 0.61160 0.01472 1.00000
As5 As 0.38226 0.49360 0.86117 1.00000
As6 As 0.40437 0.07357 0.57310 1.00000
As7 As 0.59563 0.92643 0.42690 1.00000
As8 As 0.61774 0.50640 0.13883 1.00000
As9 As 0.81874 0.38840 0.98528 1.00000
As10 As 0.82565 0.72620 0.29743 1.00000
As11 As 0.81527 0.23705 0.19197 1.00000
As12 As 0.92242 0.03662 0.37842 1.00000
H1 H 0.03768 0.56304 0.38635 1.00000
H2 H 0.12404 0.64557 0.49194 1.00000
H3 H 0.28105 0.99131 0.98718 1.00000
H4 H 0.13910 0.47914 0.47065 1.00000
H5 H 0.14294 0.71410 0.29185 1.00000
H6 H 0.12125 0.05630 0.14730 1.00000
H7 H 0.23386 0.79451 0.39670 1.00000
H8 H 0.36564 0.14574 0.98972 1.00000
H9 H 0.16195 0.48862 0.26138 1.00000
H10 H 0.20610 0.91548 0.12839 1.00000
H11 H 0.24102 0.00884 0.23916 1.00000
H12 H 0.25853 0.40340 0.34685 1.00000
H13 H 0.19268 0.13075 0.00356 1.00000
H14 H 0.24068 0.25942 0.15090 1.00000
H15 H 0.32191 0.73564 0.30368 1.00000
H16 H 0.36548 0.68042 0.50950 1.00000
H17 H 0.47004 0.91860 0.88491 1.00000
H18 H 0.37485 0.51354 0.49003 1.00000
H19 H 0.34086 0.51287 0.27727 1.00000
H20 H 0.52272 0.97257 0.77790 1.00000
H21 H 0.36186 0.21279 0.24374 1.00000
H22 H 0.45630 0.62071 0.41789 1.00000
H23 H 0.55895 0.07107 0.88589 1.00000
H24 H 0.58512 0.72948 0.86307 1.00000
H25 H 0.41488 0.27052 0.13693 1.00000
H26 H 0.44105 0.92893 0.11411 1.00000
H27 H 0.54370 0.37929 0.58211 1.00000
H28 H 0.63814 0.78721 0.75626 1.00000
H29 H 0.47728 0.02743 0.22210 1.00000
H30 H 0.65914 0.48713 0.72273 1.00000
H31 H 0.62515 0.48646 0.50997 1.00000
H32 H 0.52996 0.08140 0.11509 1.00000
H33 H 0.63452 0.31958 0.49050 1.00000
H34 H 0.67809 0.26436 0.69632 1.00000
H35 H 0.75932 0.74058 0.84910 1.00000
H36 H 0.80732 0.86925 0.99644 1.00000
H37 H 0.74147 0.59660 0.65315 1.00000
H38 H 0.75898 0.99116 0.76084 1.00000
H39 H 0.79390 0.08452 0.87161 1.00000
H40 H 0.83805 0.51138 0.73862 1.00000
H41 H 0.63436 0.85426 0.01028 1.00000
H42 H 0.76614 0.20549 0.60330 1.00000
H43 H 0.87875 0.94370 0.85270 1.00000
H44 H 0.85706 0.28590 0.70815 1.00000
H45 H 0.86090 0.52086 0.52935 1.00000
H46 H 0.71895 0.00869 0.01282 1.00000
H47 H 0.87596 0.35443 0.50806 1.00000
H48 H 0.96232 0.43696 0.61365 1.00000
C1 C 0.12763 0.56918 0.43797 1.00000
C2 C 0.23505 0.71947 0.34128 1.00000
C3 C 0.21459 0.01066 0.16243 1.00000
C4 C 0.25243 0.49255 0.31240 1.00000
C5 C 0.37046 0.60328 0.45637 1.00000
C6 C 0.28808 0.08831 0.01781 1.00000
C7 C 0.33607 0.21742 0.16716 1.00000
C8 C 0.54740 0.97406 0.85490 1.00000
C9 C 0.45260 0.02594 0.14510 1.00000
C10 C 0.66393 0.78258 0.83284 1.00000
C11 C 0.71192 0.91169 0.98219 1.00000
C12 C 0.62954 0.39672 0.54363 1.00000
C13 C 0.74757 0.50745 0.68760 1.00000
C14 C 0.78541 0.98934 0.83757 1.00000
C15 C 0.76495 0.28053 0.65872 1.00000
C16 C 0.87237 0.43082 0.56203 1.00000
S1 S 0.02917 0.67988 0.89467 1.00000
S2 S 0.98775 0.22092 0.31397 1.00000
S3 S 0.11543 0.08207 0.76279 1.00000
S4 S 0.21809 0.41732 0.94256 1.00000
S5 S 0.19546 0.20965 0.55436 1.00000
S6 S 0.26364 0.58649 0.73759 1.00000
S7 S 0.28320 0.89318 0.60625 1.00000
S8 S 0.36062 0.72237 0.98712 1.00000
S9 S 0.39345 0.30784 0.77032 1.00000
S10 S 0.40003 0.06851 0.41615 1.00000
S11 S 0.59997 0.93149 0.58385 1.00000
S12 S 0.60655 0.69216 0.22968 1.00000
S13 S 0.63938 0.27763 0.01288 1.00000
S14 S 0.71680 0.10682 0.39375 1.00000
S15 S 0.73636 0.41351 0.26241 1.00000
S16 S 0.80454 0.79035 0.44564 1.00000
S17 S 0.78191 0.58268 0.05744 1.00000
S18 S 0.88457 0.91793 0.23721 1.00000
S19 S 0.01225 0.77908 0.68603 1.00000
S20 S 0.97083 0.32012 0.10533 1.00000
N1 N 0.24613 0.59618 0.38681 1.00000
N2 N 0.32300 0.08565 0.12309 1.00000
N3 N 0.67700 0.91435 0.87691 1.00000
N4 N 0.75387 0.40382 0.61319 1.00000
