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HEAS Data Platform · Materials Science Database

BaGa3NiIr

Alexandria ALEX

Alex-ID: agm005045484 · Space group: Cmcm (#63)

Alexandria Database API

Basic Information

Formula
BaGa3NiIr
Alex-ID
agm005045484
Elements
4
Sites
12
Space group
Cmcm (#63)
Crystal system
orthorhombic
Volume
262.57
ų
Cell a
6.7255
Å
Cell b
6.7023
Å
Cell c
6.7202
Å
α angle
119.91
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
BaGa3NiIr
Ba
2.00 · 16.7%
Ga
6.00 · 50.0%
Ni
2.00 · 16.7%
Ir
2.00 · 16.7%

Energy & Stability

Energy above hull
0.1095
eV/atom
Formation energy
-0.3870
eV/atom
Corrected total energy
-55.9557
eV
Raw total energy
-55.9557
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0117
eV
DOS at Fermi level
5.5262
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABCD3_499_spg63

Decomposition

BaGa3Ni2 BaGa3Ir2

Computed at

2022-07-06 09:08:22.078705

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: agm005045484).

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 agm005045484
data_agm005045484
_cell_length_a     6.72552
_cell_length_b     6.70234
_cell_length_c     6.72015
_cell_angle_alpha  119.91235
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       262.56981
_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
  Ba1 Ba 0.75000 0.25825 0.51649 1.00000
  Ba2 Ba 0.25000 0.74175 0.48351 1.00000
  Ga1 Ga 0.25000 0.22154 0.44308 1.00000
  Ga2 Ga 0.00000 0.25332 1.00000 1.00000
  Ga3 Ga 0.50000 0.74668 0.00000 1.00000
  Ga4 Ga 0.50000 0.25332 1.00000 1.00000
  Ga5 Ga 0.00000 0.74668 0.00000 1.00000
  Ga6 Ga 0.75000 0.77846 0.55692 1.00000
  Ni1 Ni 0.25000 0.02921 0.05841 1.00000
  Ni2 Ni 0.75000 0.97079 0.94159 1.00000
  Ir1 Ir 0.25000 0.42279 0.84557 1.00000
  Ir2 Ir 0.75000 0.57721 0.15443 1.00000
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