Navigation

HEAS Data Platform · Materials Science Database

AlH6C

Alexandria ALEX

Alex-ID: agm076187983 · Space group: Imm2 (#44)

Basic Information

Formula
AlH6C
Alex-ID
agm076187983
Elements
3
Sites
8
Space group
Imm2 (#44)
Crystal system
orthorhombic
Volume
84.67
ų
Cell a
5.5584
Å
Cell b
3.1385
Å
Cell c
5.6006
Å
α angle
74.01
°
β angle
66.95
°
γ angle
73.43
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
AlH6C
Al
1.00 · 12.5%
H
6.00 · 75.0%
C
1.00 · 12.5%

Energy & Stability

Energy above hull
0.2726
eV/atom
Formation energy
-0.0020
eV/atom
Corrected total energy
-32.4237
eV
Raw total energy
-32.4237
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
1.5742
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC6_399_spg12

Decomposition

AlH3 H4C Al

Computed at

2025-06-11 19:21:40

Citation

Alexandria website
https://alexandria.icams.rub.de/
Attribution

The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm076187983).

Reference

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}
}

3D Crystal Structure Rendering

Loading 3D structure…

Style: Ball & Stick
Raw CIF Data
# CIF generated by HEAS from Alexandria entry agm076187983
data_agm076187983
_cell_length_a     5.55840
_cell_length_b     3.13847
_cell_length_c     5.60058
_cell_angle_alpha  74.00734
_cell_angle_beta   66.94897
_cell_angle_gamma  73.42657
_cell_volume       84.66589
_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 0.18709 0.08348 0.81281 1.00000
  H1 H 0.54308 0.57630 0.45436 1.00000
  H2 H 0.83195 0.57114 0.17072 1.00000
  H3 H 0.79169 0.06569 0.41607 1.00000
  H4 H 0.58413 0.27286 0.20812 1.00000
  H5 H 0.05884 0.66024 0.68808 1.00000
  H6 H 0.31545 0.40788 0.93759 1.00000
  C1 C 0.68777 0.36242 0.31226 1.00000
Get direct link