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Ba2Ga3Ir

Alexandria ALEX

Alex-ID: agm003428064 · Space group: Fmmm (#69)

Basic Information

Formula
Ba2Ga3Ir
Alex-ID
agm003428064
Elements
3
Sites
12
Space group
Fmmm (#69)
Crystal system
orthorhombic
Volume
339.49
ų
Cell a
6.7622
Å
Cell b
6.7622
Å
Cell c
8.7353
Å
α angle
110.49
°
β angle
110.49
°
γ angle
95.48
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ba2Ga3Ir
Ba
4.00 · 33.3%
Ga
6.00 · 50.0%
Ir
2.00 · 16.7%

Energy & Stability

Energy above hull
0.0873
eV/atom
Formation energy
-0.3878
eV/atom
Corrected total energy
-48.2424
eV
Raw total energy
-48.2424
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0075
eV
DOS at Fermi level
9.4783
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3_158_spg69

Decomposition

Ba(GaIr)2 BaGa2 Ba2GaIr

Computed at

2022-02-13 04:13:09.865440

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: agm003428064).

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 agm003428064
data_agm003428064
_cell_length_a     6.76219
_cell_length_b     6.76219
_cell_length_c     8.73535
_cell_angle_alpha  110.49424
_cell_angle_beta   110.49424
_cell_angle_gamma  95.47738
_cell_volume       339.48679
_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 0.25000 0.50000 1.00000
  Ba2 Ba 0.73635 0.26365 0.00000 1.00000
  Ba3 Ba 0.25000 0.75000 0.50000 1.00000
  Ba4 Ba 0.26365 0.73635 0.00000 1.00000
  Ga1 Ga 0.83827 0.83827 0.17587 1.00000
  Ga2 Ga 0.66240 0.66240 0.82413 1.00000
  Ga3 Ga 0.16173 0.16173 0.82413 1.00000
  Ga4 Ga 0.33760 0.33760 0.17587 1.00000
  Ga5 Ga 0.17786 0.17786 0.35571 1.00000
  Ga6 Ga 0.82214 0.82214 0.64429 1.00000
  Ir1 Ir 0.65656 0.65656 0.31311 1.00000
  Ir2 Ir 0.34344 0.34344 0.68689 1.00000
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