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HEAS Data Platform · Materials Science Database

Sc4Ga3Ni

Alexandria ALEX

Alex-ID: agm003554161 · Space group: Pmm2 (#25)

Alexandria Database API

Basic Information

Formula
Sc4Ga3Ni
Alex-ID
agm003554161
Elements
3
Sites
8
Space group
Pmm2 (#25)
Crystal system
orthorhombic
Volume
151.83
ų
Cell a
3.4836
Å
Cell b
4.1889
Å
Cell c
10.4043
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sc4Ga3Ni
Sc
4.00 · 50.0%
Ga
3.00 · 37.5%
Ni
1.00 · 12.5%

Energy & Stability

Energy above hull
0.0493
eV/atom
Formation energy
-0.5700
eV/atom
Corrected total energy
-44.7580
eV
Raw total energy
-44.7580
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
5.6841
Total magnetisation
0.0001
μB

Additional Information

Prototype ID

AB3C4_419_spg25

Decomposition

Sc5(Ga2Ni)2 Sc3Ga2

Computed at

2022-03-23 00:56:06.346478

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: agm003554161).

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 agm003554161
data_agm003554161
_cell_length_a     3.48364
_cell_length_b     4.18889
_cell_length_c     10.40428
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       151.82531
_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 0.50000 0.50000 0.33570 1.00000
  Sc2 Sc 0.00000 0.50000 0.86901 1.00000
  Sc3 Sc 0.00000 0.00000 0.14275 1.00000
  Sc4 Sc 0.50000 0.00000 0.65440 1.00000
  Ga1 Ga 0.00000 0.50000 0.57710 1.00000
  Ga2 Ga 0.00000 0.00000 0.42133 1.00000
  Ga3 Ga 0.50000 0.00000 0.92580 1.00000
  Ni1 Ni 0.50000 0.50000 0.07391 1.00000
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