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H10C4SN2

Alexandria ALEX

Alex-ID: agm005240276 · 空间群: P2_1/c (#14)

Alexandria Database API

基础信息

化学式
H10C4SN2
Alex-ID
agm005240276
元素数
4
位点数
136
空间群
P2_1/c (#14)
晶系
monoclinic
体积
1,412.32
ų
晶胞参数 a
8.2983
Å
晶胞参数 b
8.7496
Å
晶胞参数 c
19.4586
Å
α 角
88.48
°
β 角
90.00
°
γ 角
90.00
°

组成

元素组成（原子分数）
组成信息
化学式
H10C4SN2
H
80.00 · 58.8%
C
32.00 · 23.5%
S
8.00 · 5.9%
N
16.00 · 11.8%

能量与稳定性

凸包上方能量
0.1357
eV/atom
形成能
-0.3061
eV/atom
校正后总能量
-756.2332
eV
原始总能量
-750.9255
eV

电子结构

间接带隙
3.6743
eV
直接带隙
3.6743
eV
费米能级态密度
0.0000
总磁矩
0.0000
μB

其他信息

原型 ID

AB2C4D10_49_spg14

分解产物

H4C H8SN2 C

计算时间

2023-05-20 17:32:14.854528

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: agm005240276).

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
原始 CIF 数据 
# CIF generated by HEAS from Alexandria entry agm005240276
data_agm005240276
_cell_length_a     8.29825
_cell_length_b     8.74960
_cell_length_c     19.45859
_cell_angle_alpha  88.48274
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       1412.32354
_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
  H1 H 0.69388 0.73209 0.03763 1.00000
  H2 H 0.19388 0.26791 0.46237 1.00000
  H3 H 0.30612 0.26791 0.96237 1.00000
  H4 H 0.80612 0.73209 0.53763 1.00000
  H5 H 0.83508 0.71779 0.79329 1.00000
  H6 H 0.33508 0.28221 0.70671 1.00000
  H7 H 0.16492 0.28221 0.20671 1.00000
  H8 H 0.66492 0.71779 0.29329 1.00000
  H9 H 0.70539 0.26638 0.94584 1.00000
  H10 H 0.20539 0.73362 0.55416 1.00000
  H11 H 0.29461 0.73362 0.05416 1.00000
  H12 H 0.79461 0.26638 0.44584 1.00000
  H13 H 0.69528 0.21704 0.03545 1.00000
  H14 H 0.19528 0.78296 0.46455 1.00000
  H15 H 0.30472 0.78296 0.96455 1.00000
  H16 H 0.80472 0.21704 0.53545 1.00000
  H17 H 0.88412 0.26826 0.99685 1.00000
  H18 H 0.38412 0.73174 0.50315 1.00000
  H19 H 0.11588 0.73174 0.00315 1.00000
  H20 H 0.61588 0.26826 0.49685 1.00000
  H21 H 0.77520 0.53375 0.11246 1.00000
  H22 H 0.27520 0.46625 0.38754 1.00000
  H23 H 0.22480 0.46625 0.88754 1.00000
  H24 H 0.72480 0.53375 0.61246 1.00000
  H25 H 0.63979 0.37543 0.11016 1.00000
  H26 H 0.13979 0.62457 0.38984 1.00000
  H27 H 0.36021 0.62457 0.88984 1.00000
  H28 H 0.86021 0.37543 0.61016 1.00000
  H29 H 0.56998 0.56020 0.08563 1.00000
  H30 H 0.06998 0.43980 0.41437 1.00000
  H31 H 0.43002 0.43980 0.91437 1.00000
  H32 H 0.93002 0.56020 0.58563 1.00000
  H33 H 0.89274 0.84206 0.92584 1.00000
  H34 H 0.39274 0.15794 0.57416 1.00000
  H35 H 0.10726 0.15794 0.07416 1.00000
  H36 H 0.60726 0.84206 0.42584 1.00000
  H37 H 0.75867 0.94462 0.98052 1.00000
  H38 H 0.25867 0.05538 0.51948 1.00000
  H39 H 0.24133 0.05538 0.01948 1.00000
  H40 H 0.74133 0.94462 0.48052 1.00000
  H41 H 0.68466 0.85987 0.90446 1.00000
  H42 H 0.18466 0.14013 0.59554 1.00000
  H43 H 0.31534 0.14013 0.09554 1.00000
  H44 H 0.81534 0.85987 0.40446 1.00000
  H45 H 0.60603 0.94260 0.61135 1.00000
  H46 H 0.10603 0.05740 0.88865 1.00000
  H47 H 0.39397 0.05740 0.38865 1.00000
  H48 H 0.89397 0.94260 0.11135 1.00000
  H49 H 0.45048 0.95513 0.67507 1.00000
  H50 H 0.95048 0.04487 0.82493 1.00000
  H51 H 0.54952 0.04487 0.32493 1.00000
  H52 H 0.04952 0.95513 0.17507 1.00000
  H53 H 0.46267 0.78978 0.62311 1.00000
  H54 H 0.96267 0.21022 0.87689 1.00000
  H55 H 0.53733 0.21022 0.37689 1.00000
  H56 H 0.03733 0.78978 0.12311 1.00000
  H57 H 0.62870 0.63261 0.77865 1.00000
  H58 H 0.12870 0.36739 0.72135 1.00000
  H59 H 0.37130 0.36739 0.22135 1.00000
  H60 H 0.87130 0.63261 0.27865 1.00000
  H61 H 0.44516 0.67895 0.73622 1.00000
  H62 H 0.94516 0.32105 0.76378 1.00000
  H63 H 0.55484 0.32105 0.26378 1.00000
  H64 H 0.05484 0.67895 0.23622 1.00000
  H65 H 0.52672 0.80740 0.79710 1.00000
  H66 H 0.02672 0.19260 0.70290 1.00000
  H67 H 0.47328 0.19260 0.20290 1.00000
  H68 H 0.97328 0.80740 0.29710 1.00000
  H69 H 0.11159 0.69155 0.70785 1.00000
  H70 H 0.61159 0.30845 0.79215 1.00000
  H71 H 0.88841 0.30845 0.29215 1.00000
  H72 H 0.38841 0.69155 0.20785 1.00000
  H73 H 0.09978 0.69893 0.79996 1.00000
  H74 H 0.59978 0.30107 0.70004 1.00000
  H75 H 0.90022 0.30107 0.20004 1.00000
  H76 H 0.40022 0.69893 0.29996 1.00000
  H77 H 0.12042 0.87062 0.74867 1.00000
  H78 H 0.62042 0.12938 0.75133 1.00000
  H79 H 0.87958 0.12938 0.25133 1.00000
  H80 H 0.37958 0.87062 0.24867 1.00000
  C1 C 0.75968 0.56578 0.96842 1.00000
  C2 C 0.25968 0.43422 0.53158 1.00000
  C3 C 0.24032 0.43422 0.03158 1.00000
  C4 C 0.74032 0.56578 0.46842 1.00000
  C5 C 0.75366 0.29184 0.99680 1.00000
  C6 C 0.25366 0.70816 0.50320 1.00000
  C7 C 0.24634 0.70816 0.00320 1.00000
  C8 C 0.74634 0.29184 0.49680 1.00000
  C9 C 0.67436 0.48281 0.08409 1.00000
  C10 C 0.17436 0.51719 0.41591 1.00000
  C11 C 0.32564 0.51719 0.91591 1.00000
  C12 C 0.82564 0.48281 0.58409 1.00000
  C13 C 0.77038 0.84580 0.94733 1.00000
  C14 C 0.27038 0.15420 0.55267 1.00000
  C15 C 0.22962 0.15420 0.05267 1.00000
  C16 C 0.72962 0.84580 0.44733 1.00000
  C17 C 0.80404 0.82053 0.69636 1.00000
  C18 C 0.30404 0.17947 0.80364 1.00000
  C19 C 0.19596 0.17947 0.30364 1.00000
  C20 C 0.69596 0.82053 0.19636 1.00000
  C21 C 0.53377 0.87758 0.64898 1.00000
  C22 C 0.03377 0.12242 0.85102 1.00000
  C23 C 0.46623 0.12242 0.35102 1.00000
  C24 C 0.96623 0.87758 0.14898 1.00000
  C25 C 0.55747 0.72710 0.75622 1.00000
  C26 C 0.05747 0.27290 0.74378 1.00000
  C27 C 0.44253 0.27290 0.24378 1.00000
  C28 C 0.94253 0.72710 0.25622 1.00000
  C29 C 0.06529 0.75638 0.75134 1.00000
  C30 C 0.56529 0.24362 0.74866 1.00000
  C31 C 0.93471 0.24362 0.24866 1.00000
  C32 C 0.43471 0.75638 0.25134 1.00000
  S1 S 0.83489 0.52972 0.88894 1.00000
  S2 S 0.33489 0.47028 0.61106 1.00000
  S3 S 0.16511 0.47028 0.11106 1.00000
  S4 S 0.66511 0.52972 0.38894 1.00000
  S5 S 0.90153 0.90455 0.62793 1.00000
  S6 S 0.40153 0.09545 0.87207 1.00000
  S7 S 0.09847 0.09545 0.37207 1.00000
  S8 S 0.59847 0.90455 0.12793 1.00000
  N1 N 0.72056 0.45025 0.01357 1.00000
  N2 N 0.22056 0.54975 0.48643 1.00000
  N3 N 0.27944 0.54975 0.98643 1.00000
  N4 N 0.77944 0.45025 0.51357 1.00000
  N5 N 0.73749 0.71048 0.98948 1.00000
  N6 N 0.23749 0.28952 0.51052 1.00000
  N7 N 0.26251 0.28952 0.01052 1.00000
  N8 N 0.76251 0.71048 0.48948 1.00000
  N9 N 0.64084 0.80476 0.69927 1.00000
  N10 N 0.14084 0.19524 0.80073 1.00000
  N11 N 0.35916 0.19524 0.30073 1.00000
  N12 N 0.85916 0.80476 0.19927 1.00000
  N13 N 0.89045 0.76464 0.75051 1.00000
  N14 N 0.39045 0.23536 0.74949 1.00000
  N15 N 0.10955 0.23536 0.24949 1.00000
  N16 N 0.60955 0.76464 0.25051 1.00000
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