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HEAS Data Platform · Materials Science Database

Sc3Ga5Ni

Alexandria ALEX

Alex-ID: agm005282570 · Space group: Imm2 (#44)

Basic Information

Formula
Sc3Ga5Ni
Alex-ID
agm005282570
Elements
3
Sites
18
Space group
Imm2 (#44)
Crystal system
orthorhombic
Volume
317.49
ų
Cell a
7.8886
Å
Cell b
7.8886
Å
Cell c
7.7286
Å
α angle
60.66
°
β angle
60.66
°
γ angle
51.94
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sc3Ga5Ni
Sc
6.00 · 33.3%
Ga
10.00 · 55.6%
Ni
2.00 · 11.1%

Energy & Stability

Energy above hull
0.1218
eV/atom
Formation energy
-0.5350
eV/atom
Corrected total energy
-89.4795
eV
Raw total energy
-89.4795
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0139
eV
DOS at Fermi level
10.1503
Total magnetisation
-0.0001
μB

Additional Information

Prototype ID

AB3C5_474_spg44

Decomposition

Sc3Ga5Ni

Computed at

2023-05-07 20:26:06.499703

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: agm005282570).

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 agm005282570
data_agm005282570
_cell_length_a     7.88857
_cell_length_b     7.88857
_cell_length_c     7.72857
_cell_angle_alpha  60.66210
_cell_angle_beta   60.66210
_cell_angle_gamma  51.93779
_cell_volume       317.49249
_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 0.87575 0.52748 0.05384 1.00000
  Sc2 Sc 0.47252 0.12425 0.94616 1.00000
  Sc3 Sc 0.06156 0.93843 0.27270 1.00000
  Sc4 Sc 0.06157 0.93844 0.72730 1.00000
  Sc5 Sc 0.47251 0.12445 0.45701 1.00000
  Sc6 Sc 0.87555 0.52749 0.54299 1.00000
  Ga1 Ga 0.46571 0.53443 0.25693 1.00000
  Ga2 Ga 0.46557 0.53429 0.74307 1.00000
  Ga3 Ga 0.49174 0.78386 0.86214 1.00000
  Ga4 Ga 0.21614 0.50826 0.13786 1.00000
  Ga5 Ga 0.45710 0.81413 0.36451 1.00000
  Ga6 Ga 0.18587 0.54290 0.63549 1.00000
  Ga7 Ga 0.81269 0.86531 0.16102 1.00000
  Ga8 Ga 0.13469 0.18731 0.83898 1.00000
  Ga9 Ga 0.74074 0.25926 0.50000 1.00000
  Ga10 Ga 0.72716 0.27284 0.00000 1.00000
  Ni1 Ni 0.80061 0.86549 0.66697 1.00000
  Ni2 Ni 0.13451 0.19939 0.33303 1.00000
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