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GaCo3H

Alexandria ALEX

Alex-ID: agm006648399 · Space group: P6_3/mmc (#194)

Basic Information

Formula
GaCo3H
Alex-ID
agm006648399
Elements
3
Sites
10
Space group
P6_3/mmc (#194)
Crystal system
hexagonal
Volume
95.23
ų
Cell a
5.1165
Å
Cell b
5.1165
Å
Cell c
4.2007
Å
α angle
90.00
°
β angle
90.00
°
γ angle
120.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
GaCo3H
Ga
2.00 · 20.0%
Co
6.00 · 60.0%
H
2.00 · 20.0%

Energy & Stability

Energy above hull
0.0216
eV/atom
Formation energy
-0.1063
eV/atom
Corrected total energy
-56.3439
eV
Raw total energy
-56.3439
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
13.7414
Total magnetisation
6.5152
μB

Additional Information

Prototype ID

ABC3_12_spg194

Decomposition

Co2H GaCo

Computed at

2024-05-14 01:28:55.681146

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: agm006648399).

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 agm006648399
data_agm006648399
_cell_length_a     5.11647
_cell_length_b     5.11647
_cell_length_c     4.20071
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  120.00000
_cell_volume       95.23450
_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 0.33333 0.66667 0.75000 1.00000
  Ga2 Ga 0.66667 0.33333 0.25000 1.00000
  Co1 Co 0.65865 0.82932 0.25000 1.00000
  Co2 Co 0.82932 0.17068 0.75000 1.00000
  Co3 Co 0.17068 0.34135 0.25000 1.00000
  Co4 Co 0.17068 0.82932 0.25000 1.00000
  Co5 Co 0.34135 0.17068 0.75000 1.00000
  Co6 Co 0.82932 0.65865 0.75000 1.00000
  H1 H 0.00000 0.00000 0.50000 1.00000
  H2 H 0.00000 0.00000 0.00000 1.00000
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