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AlCo5H12

Alexandria ALEX

Alex-ID: agm006570646 · Space group: C2/m (#12)

Basic Information

Formula
AlCo5H12
Alex-ID
agm006570646
Elements
3
Sites
18
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
134.23
ų
Cell a
4.2783
Å
Cell b
4.2783
Å
Cell c
8.4701
Å
α angle
90.68
°
β angle
90.68
°
γ angle
119.99
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
AlCo5H12
Al
1.00 · 5.6%
Co
5.00 · 27.8%
H
12.00 · 66.7%

Energy & Stability

Energy above hull
0.0497
eV/atom
Formation energy
-0.0385
eV/atom
Corrected total energy
-78.9345
eV
Raw total energy
-78.9345
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0219
eV
DOS at Fermi level
10.5514
Total magnetisation
1.3240
μB

Additional Information

Prototype ID

AB5C12_2_spg12

Decomposition

AlCoH6 CoH H2

Computed at

2024-02-26 10:34:39

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: agm006570646).

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 agm006570646
data_agm006570646
_cell_length_a     4.27826
_cell_length_b     4.27826
_cell_length_c     8.47010
_cell_angle_alpha  90.68437
_cell_angle_beta   90.68437
_cell_angle_gamma  119.99261
_cell_volume       134.23404
_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 0.00000 0.00000 0.00000 1.00000
  Co1 Co 0.50000 0.50000 0.50000 1.00000
  Co2 Co 0.83318 0.16682 0.50000 1.00000
  Co3 Co 0.16682 0.83318 0.50000 1.00000
  Co4 Co 0.33332 0.66668 0.00000 1.00000
  Co5 Co 0.66668 0.33332 0.00000 1.00000
  H1 H 0.83864 0.83864 0.60796 1.00000
  H2 H 0.16136 0.16136 0.39204 1.00000
  H3 H 0.60227 0.60227 0.12042 1.00000
  H4 H 0.39773 0.39773 0.87958 1.00000
  H5 H 0.00572 0.40863 0.12019 1.00000
  H6 H 0.59137 0.99428 0.87981 1.00000
  H7 H 0.40863 0.00572 0.12019 1.00000
  H8 H 0.99428 0.59137 0.87981 1.00000
  H9 H 0.82820 0.49491 0.39200 1.00000
  H10 H 0.49491 0.82820 0.39200 1.00000
  H11 H 0.50509 0.17180 0.60800 1.00000
  H12 H 0.17180 0.50509 0.60800 1.00000
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