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HEAS Data Platform · Materials Science Database

Sc3Ga5Ni

Alexandria ALEX

Alex-ID: agm033400671 · Space group: P-62m (#189)

Alexandria Database API

Basic Information

Formula
Sc3Ga5Ni
Alex-ID
agm033400671
Elements
3
Sites
9
Space group
P-62m (#189)
Crystal system
hexagonal
Volume
153.98
ų
Cell a
6.6374
Å
Cell b
6.6374
Å
Cell c
4.0358
Å
α angle
90.00
°
β angle
90.00
°
γ angle
120.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sc3Ga5Ni
Sc
3.00 · 33.3%
Ga
5.00 · 55.6%
Ni
1.00 · 11.1%

Energy & Stability

Energy above hull
0.0000
eV/atom
Formation energy
-0.6568
eV/atom
Corrected total energy
-45.8362
eV
Raw total energy
-45.8362
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0256
eV
DOS at Fermi level
4.0108
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB3C5_25_spg189

Decomposition

Sc3Ga5Ni

Computed at

2024-12-09 15:11:23

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: agm033400671).

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 agm033400671
data_agm033400671
_cell_length_a     6.63742
_cell_length_b     6.63742
_cell_length_c     4.03579
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  120.00000
_cell_volume       153.97751
_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
  Sc1 Sc 0.40960 0.00000 0.50000 1.00000
  Sc2 Sc 0.00000 0.40960 0.50000 1.00000
  Sc3 Sc 0.59040 0.59040 0.50000 1.00000
  Ga1 Ga 0.33333 0.66667 0.00000 1.00000
  Ga2 Ga 0.66667 0.33333 0.00000 1.00000
  Ga3 Ga 0.23906 0.23906 0.00000 1.00000
  Ga4 Ga 0.00000 0.76094 0.00000 1.00000
  Ga5 Ga 0.76094 0.00000 0.00000 1.00000
  Ni1 Ni 0.00000 0.00000 0.50000 1.00000
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