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AsH7C2

Alexandria ALEX

Alex-ID: agm006201282 · 空间群: R3m (#160)

基础信息

化学式
AsH7C2
Alex-ID
agm006201282
元素数
3
位点数
10
空间群
R3m (#160)
晶系
trigonal
体积
155.45
ų
晶胞参数 a
7.2656
Å
晶胞参数 b
7.2524
Å
晶胞参数 c
5.4307
Å
α 角
132.58
°
β 角
47.78
°
γ 角
120.10
°

组成

元素组成(原子分数)
组成信息
化学式
AsH7C2
H
7.00 · 70.0%
C
2.00 · 20.0%
As
1.00 · 10.0%

能量与稳定性

凸包上方能量
0.2441
eV/atom
形成能
-0.0847
eV/atom
校正后总能量
-46.6222
eV
原始总能量
-46.6222
eV

电子结构

间接带隙
1.3162
eV
直接带隙
1.3786
eV
费米能级态密度
-0.0005
总磁矩
2.0000
μB

其他信息

原型 ID

AB2C7_963_spg1

分解产物

H4C As C

计算时间

2023-10-25 11:04:58

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: agm006201282).

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 agm006201282
data_agm006201282
_cell_length_a     7.26564
_cell_length_b     7.25242
_cell_length_c     5.43074
_cell_angle_alpha  132.58345
_cell_angle_beta   47.77723
_cell_angle_gamma  120.10451
_cell_volume       155.45455
_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 0.18716 0.89623 0.10847 1.00000
  H2 H 0.74922 0.82597 0.91625 1.00000
  H3 H 0.50363 0.57692 0.91150 1.00000
  H4 H 0.18439 0.14696 0.11821 1.00000
  H5 H 0.52399 0.80328 0.34176 1.00000
  H6 H 0.43234 0.14587 0.11474 1.00000
  H7 H 0.75020 0.57716 0.91198 1.00000
  C1 C 0.23159 0.09900 0.22277 1.00000
  C2 C 0.63178 0.69583 0.02032 1.00000
  As1 As 0.03810 0.29018 0.80216 1.00000
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