Navigation

HEAS Data Platform · Materials Science Database

CrGa2Ni

Alexandria ALEX

Alex-ID: agm002145477 · Space group: Cmcm (#63)

Basic Information

Formula
CrGa2Ni
Alex-ID
agm002145477
Elements
3
Sites
8
Space group
Cmcm (#63)
Crystal system
orthorhombic
Volume
110.90
ų
Cell a
2.9388
Å
Cell b
5.2277
Å
Cell c
7.5220
Å
α angle
90.00
°
β angle
90.00
°
γ angle
106.34
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CrGa2Ni
Ni
2.00 · 25.0%
Ga
4.00 · 50.0%
Cr
2.00 · 25.0%

Energy & Stability

Energy above hull
0.1784
eV/atom
Formation energy
-0.1046
eV/atom
Corrected total energy
-43.7689
eV
Raw total energy
-43.7689
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0063
eV
DOS at Fermi level
5.1662
Total magnetisation
6.4290
μB

Additional Information

Prototype ID

ABC2_63_spg63

Decomposition

Cr3Ga CrGa4 Ga3Ni2

Computed at

2018-05-28 16:17:13

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: agm002145477).

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 agm002145477
data_agm002145477
_cell_length_a     2.93881
_cell_length_b     5.22770
_cell_length_c     7.52198
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  106.33854
_cell_volume       110.89519
_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 0.76034 0.51985 0.25000 1.00000
  Ni2 Ni 0.23966 0.48015 0.75000 1.00000
  Ga1 Ga 0.36979 0.73951 0.46866 1.00000
  Ga2 Ga 0.63021 0.26049 0.53134 1.00000
  Ga3 Ga 0.63021 0.26049 0.96866 1.00000
  Ga4 Ga 0.36979 0.73951 0.03134 1.00000
  Cr1 Cr 0.03814 0.07603 0.25000 1.00000
  Cr2 Cr 0.96186 0.92397 0.75000 1.00000
Get direct link