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HEAS Data Platform · Materials Science Database

SrGa3NiIr

Alexandria ALEX

Alex-ID: agm005045482 · Space group: Cmcm (#63)

Alexandria Database API

Basic Information

Formula
SrGa3NiIr
Alex-ID
agm005045482
Elements
4
Sites
12
Space group
Cmcm (#63)
Crystal system
orthorhombic
Volume
249.66
ų
Cell a
6.0914
Å
Cell b
7.2475
Å
Cell c
6.7165
Å
α angle
122.65
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
SrGa3NiIr
Sr
2.00 · 16.7%
Ga
6.00 · 50.0%
Ni
2.00 · 16.7%
Ir
2.00 · 16.7%

Energy & Stability

Energy above hull
0.1428
eV/atom
Formation energy
-0.3757
eV/atom
Corrected total energy
-55.3526
eV
Raw total energy
-55.3526
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0091
eV
DOS at Fermi level
5.7441
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABCD3_498_spg63

Decomposition

SrGa3Ni2 SrGa3Ir2

Computed at

2022-07-06 09:52:14.661157

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: agm005045482).

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 agm005045482
data_agm005045482
_cell_length_a     6.09141
_cell_length_b     7.24755
_cell_length_c     6.71647
_cell_angle_alpha  122.65204
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       249.65640
_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
  Sr1 Sr 0.75000 0.27286 0.54572 1.00000
  Sr2 Sr 0.25000 0.72714 0.45428 1.00000
  Ga1 Ga 0.25000 0.21060 0.42119 1.00000
  Ga2 Ga 0.00000 0.25379 1.00000 1.00000
  Ga3 Ga 0.50000 0.74621 0.00000 1.00000
  Ga4 Ga 0.50000 0.25379 1.00000 1.00000
  Ga5 Ga 0.00000 0.74621 0.00000 1.00000
  Ga6 Ga 0.75000 0.78940 0.57881 1.00000
  Ni1 Ni 0.25000 0.01353 0.02707 1.00000
  Ni2 Ni 0.75000 0.98647 0.97293 1.00000
  Ir1 Ir 0.25000 0.41855 0.83711 1.00000
  Ir2 Ir 0.75000 0.58145 0.16289 1.00000
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