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HEAS Data Platform · Materials Science Database

Ga6CoNi5

Alexandria ALEX

Alex-ID: agm006135754 · Space group: Immm (#71)

Basic Information

Formula
Ga6CoNi5
Alex-ID
agm006135754
Elements
3
Sites
12
Space group
Immm (#71)
Crystal system
orthorhombic
Volume
148.29
ų
Cell a
4.1023
Å
Cell b
5.8621
Å
Cell c
7.0884
Å
α angle
65.58
°
β angle
74.40
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ga6CoNi5
Ni
5.00 · 41.7%
Co
1.00 · 8.3%
Ga
6.00 · 50.0%

Energy & Stability

Energy above hull
0.0414
eV/atom
Formation energy
-0.3388
eV/atom
Corrected total energy
-58.2844
eV
Raw total energy
-58.2844
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0017
eV
DOS at Fermi level
7.5775
Total magnetisation
0.5078
μB

Additional Information

Prototype ID

AB5C6_53_spg71

Decomposition

GaCo GaNi

Computed at

2023-08-24 23:41:35.881713

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: agm006135754).

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 agm006135754
data_agm006135754
_cell_length_a     4.10228
_cell_length_b     5.86210
_cell_length_c     7.08837
_cell_angle_alpha  65.57919
_cell_angle_beta   74.39976
_cell_angle_gamma  90.00365
_cell_volume       148.28513
_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
  Ni1 Ni 0.66507 0.16809 0.66430 1.00000
  Ni2 Ni 0.33751 0.33176 0.33592 1.00000
  Ni3 Ni 0.00000 0.50000 0.00000 1.00000
  Ni4 Ni 0.66249 0.66824 0.66408 1.00000
  Ni5 Ni 0.33493 0.83191 0.33570 1.00000
  Co1 Co 0.00000 0.00000 0.00000 1.00000
  Ga1 Ga 0.83740 0.58530 0.33111 1.00000
  Ga2 Ga 0.83741 0.08346 0.33109 1.00000
  Ga3 Ga 0.49998 0.75193 0.00001 1.00000
  Ga4 Ga 0.50002 0.24807 0.99999 1.00000
  Ga5 Ga 0.16259 0.91654 0.66891 1.00000
  Ga6 Ga 0.16260 0.41470 0.66889 1.00000
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