H8C5S2

Alexandria ALEX

Alex-ID: agm091004356 · 空间群: P2_1/c (#14)

Alexandria Database API

基础信息

化学式

H8C5S2

Alex-ID

agm091004356

元素数

位点数

空间群

P2_1/c (#14)

晶系

monoclinic

体积

705.65

Å³

晶胞参数 a

6.0743

晶胞参数 b

6.1937

晶胞参数 c

20.2358

α 角

90.00

β 角

90.00

γ 角

112.05

组成

元素组成（原子分数）

组成信息

化学式

H8C5S2

32.00 · 53.3%

20.00 · 33.3%

8.00 · 13.3%

能量与稳定性

凸包上方能量

0.1735

eV/atom

形成能

-0.1564

eV/atom

校正后总能量

-330.5520

原始总能量

-325.2443

电子结构

间接带隙

3.6843

直接带隙

3.7128

费米能级态密度

0.0000

总磁矩

0.0001

μB

其他信息

原型 ID

A2B5C8_67_spg14

分解产物

CS14 H4C C

计算时间

2025-05-28 03:41:55

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: agm091004356).

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 agm091004356
data_agm091004356
_cell_length_a     6.07428
_cell_length_b     6.19369
_cell_length_c     20.23582
_cell_angle_alpha  89.99694
_cell_angle_beta   89.99595
_cell_angle_gamma  112.04578
_cell_volume       705.65233
_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 0.97454 0.70868 0.51016 1.00000
  H2 H 0.02505 0.79153 0.01020 1.00000
  H3 H 0.02355 0.29146 0.48989 1.00000
  H4 H 0.97602 0.20884 0.98975 1.00000
  H5 H 0.74837 0.80445 0.54033 1.00000
  H6 H 0.25132 0.69575 0.04027 1.00000
  H7 H 0.24975 0.19537 0.45994 1.00000
  H8 H 0.74975 0.30459 0.95968 1.00000
  H9 H 0.86341 0.45497 0.69047 1.00000
  H10 H 0.13703 0.04497 0.19056 1.00000
  H11 H 0.13602 0.54456 0.30952 1.00000
  H12 H 0.86431 0.95510 0.80946 1.00000
  H13 H 0.65879 0.60062 0.68432 1.00000
  H14 H 0.34156 0.89927 0.18421 1.00000
  H15 H 0.34052 0.39885 0.31589 1.00000
  H16 H 0.65970 0.10075 0.81566 1.00000
  H17 H 0.09532 0.14492 0.61489 1.00000
  H18 H 0.90483 0.35520 0.11488 1.00000
  H19 H 0.90351 0.85484 0.38528 1.00000
  H20 H 0.09618 0.64508 0.88502 1.00000
  H21 H 0.90540 0.02415 0.68461 1.00000
  H22 H 0.09487 0.47588 0.18456 1.00000
  H23 H 0.09391 0.97542 0.31565 1.00000
  H24 H 0.90612 0.52424 0.81535 1.00000
  H25 H 0.34230 0.83621 0.58297 1.00000
  H26 H 0.65755 0.66411 0.08319 1.00000
  H27 H 0.65621 0.16374 0.41681 1.00000
  H28 H 0.34360 0.33644 0.91678 1.00000
  H29 H 0.24763 0.59692 0.64053 1.00000
  H30 H 0.75263 0.90322 0.14078 1.00000
  H31 H 0.75150 0.40287 0.35920 1.00000
  H32 H 0.24861 0.09713 0.85925 1.00000
  C1 C 0.85735 0.70232 0.55209 1.00000
  C2 C 0.14237 0.79786 0.05210 1.00000
  C3 C 0.14100 0.29760 0.44803 1.00000
  C4 C 0.85868 0.20246 0.94785 1.00000
  C5 C 0.79235 0.55409 0.65765 1.00000
  C6 C 0.20786 0.94590 0.15766 1.00000
  C7 C 0.20681 0.44550 0.34244 1.00000
  C8 C 0.79334 0.05425 0.84230 1.00000
  C9 C 0.97847 0.76078 0.62036 1.00000
  C10 C 0.02156 0.73931 0.12040 1.00000
  C11 C 0.02039 0.23897 0.37970 1.00000
  C12 C 0.97954 0.26096 0.87955 1.00000
  C13 C 0.03924 0.00343 0.65153 1.00000
  C14 C 0.96095 0.49664 0.15153 1.00000
  C15 C 0.95986 0.99624 0.34862 1.00000
  C16 C 0.04008 0.50357 0.84839 1.00000
  C17 C 0.23236 0.76200 0.62671 1.00000
  C18 C 0.76774 0.73815 0.12688 1.00000
  C19 C 0.76659 0.23781 0.37314 1.00000
  C20 C 0.23341 0.26222 0.87309 1.00000
  S1 S 0.67143 0.40556 0.57956 1.00000
  S2 S 0.32838 0.09460 0.07954 1.00000
  S3 S 0.32725 0.59423 0.42055 1.00000
  S4 S 0.67265 0.90572 0.92042 1.00000
  S5 S 0.29950 0.98105 0.69318 1.00000
  S6 S 0.70081 0.51887 0.19330 1.00000
  S7 S 0.69993 0.01852 0.30674 1.00000
  S8 S 0.30022 0.48131 0.80662 1.00000

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