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Al(H4C)3

Alexandria ALEX

Alex-ID: agm005862736 · Space group: R3c (#161)

Alexandria Database API

Basic Information

Formula
Al(H4C)3
Alex-ID
agm005862736
Elements
3
Sites
32
Space group
R3c (#161)
Crystal system
trigonal
Volume
446.75
ų
Cell a
8.2669
Å
Cell b
8.2669
Å
Cell c
8.9307
Å
α angle
62.43
°
β angle
62.43
°
γ angle
60.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Al(H4C)3
Al
2.00 · 6.3%
H
24.00 · 75.0%
C
6.00 · 18.8%

Energy & Stability

Energy above hull
0.2046
eV/atom
Formation energy
-0.1476
eV/atom
Corrected total energy
-145.3119
eV
Raw total energy
-145.3119
eV

Electronic Structure

Indirect band gap
0.0029
eV
Direct band gap
0.3165
eV
DOS at Fermi level
1.5339
Total magnetisation
2.0581
μB

Additional Information

Prototype ID

AB3C12_66_spg161

Decomposition

H4C Al

Computed at

2023-07-09 20:58:55.051720

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: agm005862736).

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 agm005862736
data_agm005862736
_cell_length_a     8.26692
_cell_length_b     8.26692
_cell_length_c     8.93073
_cell_angle_alpha  62.42974
_cell_angle_beta   62.42973
_cell_angle_gamma  60.00000
_cell_volume       446.75456
_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 0.00411 0.00411 0.98767 1.00000
  Al2 Al 0.50411 0.50411 0.48767 1.00000
  H1 H 0.29189 0.05593 0.07449 1.00000
  H2 H 0.00161 0.39015 0.57127 1.00000
  H3 H 0.99179 0.97484 0.40570 1.00000
  H4 H 0.71222 0.44532 0.90192 1.00000
  H5 H 0.21222 0.44054 0.40192 1.00000
  H6 H 0.49179 0.12767 0.90570 1.00000
  H7 H 0.50161 0.53697 0.07127 1.00000
  H8 H 0.97484 0.62767 0.40570 1.00000
  H9 H 0.79189 0.07769 0.57449 1.00000
  H10 H 0.03697 0.00161 0.57127 1.00000
  H11 H 0.94532 0.21222 0.40192 1.00000
  H12 H 0.07769 0.55593 0.57449 1.00000
  H13 H 0.12767 0.47484 0.90570 1.00000
  H14 H 0.57769 0.29189 0.07449 1.00000
  H15 H 0.44532 0.94054 0.90192 1.00000
  H16 H 0.53697 0.89015 0.07127 1.00000
  H17 H 0.89015 0.50161 0.07127 1.00000
  H18 H 0.47484 0.49179 0.90570 1.00000
  H19 H 0.55593 0.79189 0.57449 1.00000
  H20 H 0.94054 0.71222 0.90192 1.00000
  H21 H 0.44054 0.94532 0.40192 1.00000
  H22 H 0.05593 0.57769 0.07449 1.00000
  H23 H 0.39015 0.03697 0.57127 1.00000
  H24 H 0.62767 0.99179 0.40570 1.00000
  C1 C 0.56614 0.44196 0.98822 1.00000
  C2 C 0.06614 0.50367 0.48822 1.00000
  C3 C 0.94196 0.06614 0.48822 1.00000
  C4 C 0.44196 0.00367 0.98822 1.00000
  C5 C 0.00367 0.56614 0.98822 1.00000
  C6 C 0.50367 0.94196 0.48822 1.00000
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