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Al4H8C

Alexandria ALEX

Alex-ID: agm097632042 · 空间群: P1 (#1)

基础信息

化学式
Al4H8C
Alex-ID
agm097632042
元素数
3
位点数
13
空间群
P1 (#1)
晶系
triclinic
体积
196.80
ų
晶胞参数 a
7.8442
Å
晶胞参数 b
5.3734
Å
晶胞参数 c
5.1735
Å
α 角
108.41
°
β 角
93.45
°
γ 角
105.57
°

组成

元素组成(原子分数)
组成信息
化学式
Al4H8C
Al
4.00 · 30.8%
H
8.00 · 61.5%
C
1.00 · 7.7%

能量与稳定性

凸包上方能量
0.2446
eV/atom
形成能
0.0512
eV/atom
校正后总能量
-49.4590
eV
原始总能量
-49.4590
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.4997
eV
费米能级态密度
1.6745
总磁矩
0.0000
μB

其他信息

原型 ID

AB4C8_813_spg1

分解产物

AlH3 H4C Al

计算时间

2025-04-29 23:34:06

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: agm097632042).

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 agm097632042
data_agm097632042
_cell_length_a     7.84419
_cell_length_b     5.37339
_cell_length_c     5.17354
_cell_angle_alpha  108.40877
_cell_angle_beta   93.44801
_cell_angle_gamma  105.56535
_cell_volume       196.79710
_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
  Al1 Al 0.86681 0.02115 0.00317 1.00000
  Al2 Al 0.99083 0.45839 0.49434 1.00000
  Al3 Al 0.98524 0.57953 0.03083 1.00000
  Al4 Al 0.95958 0.93607 0.47950 1.00000
  H1 H 0.31531 0.31038 0.23626 1.00000
  H2 H 0.83170 0.45336 0.72063 1.00000
  H3 H 0.77502 0.67576 0.27752 1.00000
  H4 H 0.55402 0.99503 0.77966 1.00000
  H5 H 0.54328 0.97761 0.11711 1.00000
  H6 H 0.14270 0.55538 0.79696 1.00000
  H7 H 0.38855 0.44585 0.29707 1.00000
  H8 H 0.54705 0.68280 0.83946 1.00000
  C1 C 0.59992 0.90870 0.92749 1.00000
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