Navigation

HEAS Data Platform · Materials Science Database

GaCoH6

Alexandria ALEX

Alex-ID: agm079870599 · Space group: Cm (#8)

Basic Information

Formula
GaCoH6
Alex-ID
agm079870599
Elements
3
Sites
8
Space group
Cm (#8)
Crystal system
monoclinic
Volume
64.44
ų
Cell a
3.4569
Å
Cell b
4.5994
Å
Cell c
4.7805
Å
α angle
111.92
°
β angle
90.04
°
γ angle
112.11
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
GaCoH6
Ga
1.00 · 12.5%
Co
1.00 · 12.5%
H
6.00 · 75.0%

Energy & Stability

Energy above hull
0.1188
eV/atom
Formation energy
0.0513
eV/atom
Corrected total energy
-29.1812
eV
Raw total energy
-29.1812
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.1016
eV
DOS at Fermi level
1.8211
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC6_2229_spg44

Decomposition

H2 GaCo

Computed at

2025-06-26 15:48:13

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: agm079870599).

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 agm079870599
data_agm079870599
_cell_length_a     3.45688
_cell_length_b     4.59942
_cell_length_c     4.78045
_cell_angle_alpha  111.92375
_cell_angle_beta   90.03590
_cell_angle_gamma  112.11229
_cell_volume       64.43728
_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
  Ga1 Ga 0.68421 0.24277 0.03773 1.00000
  Co1 Co 0.97286 0.82083 0.74396 1.00000
  H1 H 0.85306 0.57904 0.92947 1.00000
  H2 H 0.11279 0.10029 0.08071 1.00000
  H3 H 0.43942 0.75332 0.71104 1.00000
  H4 H 0.19808 0.02702 0.53525 1.00000
  H5 H 0.79363 0.46114 0.43529 1.00000
  H6 H 0.94594 0.01560 0.52657 1.00000
Get direct link