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AlCoH4

Alexandria ALEX

Alex-ID: agm006649643 · Space group: C2/c (#15)

Basic Information

Formula
AlCoH4
Alex-ID
agm006649643
Elements
3
Sites
12
Space group
C2/c (#15)
Crystal system
monoclinic
Volume
77.52
ų
Cell a
4.4916
Å
Cell b
4.4916
Å
Cell c
5.0062
Å
α angle
79.98
°
β angle
79.98
°
γ angle
124.21
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
AlCoH4
Al
2.00 · 16.7%
Co
2.00 · 16.7%
H
8.00 · 66.7%

Energy & Stability

Energy above hull
0.0851
eV/atom
Formation energy
-0.1201
eV/atom
Corrected total energy
-49.0974
eV
Raw total energy
-49.0974
eV

Electronic Structure

Indirect band gap
0.5142
eV
Direct band gap
0.6854
eV
DOS at Fermi level
-0.0107
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC4_115_spg15

Decomposition

AlCoH6 AlCo

Computed at

2024-04-22 05:01:39.996565

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: agm006649643).

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 agm006649643
data_agm006649643
_cell_length_a     4.49162
_cell_length_b     4.49162
_cell_length_c     5.00618
_cell_angle_alpha  79.97529
_cell_angle_beta   79.97529
_cell_angle_gamma  124.21466
_cell_volume       77.52185
_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 0.37980 0.62020 0.75000 1.00000
  Al2 Al 0.62020 0.37980 0.25000 1.00000
  Co1 Co 0.94594 0.05406 0.25000 1.00000
  Co2 Co 0.05406 0.94594 0.75000 1.00000
  H1 H 0.87158 0.51553 0.83120 1.00000
  H2 H 0.95317 0.76351 0.47463 1.00000
  H3 H 0.48447 0.12842 0.66880 1.00000
  H4 H 0.23649 0.04683 0.02537 1.00000
  H5 H 0.76351 0.95317 0.97463 1.00000
  H6 H 0.51553 0.87158 0.33120 1.00000
  H7 H 0.04683 0.23649 0.52537 1.00000
  H8 H 0.12842 0.48447 0.16880 1.00000
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