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Na2Ga3Ir2

Alexandria ALEX

Alex-ID: agm009646459 · Space group: C2/m (#12)

Basic Information

Formula
Na2Ga3Ir2
Alex-ID
agm009646459
Elements
3
Sites
7
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
129.37
ų
Cell a
5.6616
Å
Cell b
5.6616
Å
Cell c
9.0197
Å
α angle
62.40
°
β angle
62.40
°
γ angle
30.68
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Na2Ga3Ir2
Na
2.00 · 28.6%
Ga
3.00 · 42.9%
Ir
2.00 · 28.6%

Energy & Stability

Energy above hull
0.1096
eV/atom
Formation energy
-0.2212
eV/atom
Corrected total energy
-30.9961
eV
Raw total energy
-30.9961
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
2.0948
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B2C3_21_spg12

Decomposition

Na(GaIr)2 Ga5Ir3 Na

Computed at

2024-03-31 01:47:24

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: agm009646459).

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 agm009646459
data_agm009646459
_cell_length_a     5.66156
_cell_length_b     5.66156
_cell_length_c     9.01973
_cell_angle_alpha  62.39569
_cell_angle_beta   62.39569
_cell_angle_gamma  30.67929
_cell_volume       129.37071
_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
  Na1 Na 0.85046 0.85046 0.79721 1.00000
  Na2 Na 0.14954 0.14954 0.20279 1.00000
  Ga1 Ga 0.50000 0.50000 0.00000 1.00000
  Ga2 Ga 0.62472 0.62472 0.52262 1.00000
  Ga3 Ga 0.37528 0.37528 0.47738 1.00000
  Ir1 Ir 0.86449 0.86449 0.25190 1.00000
  Ir2 Ir 0.13551 0.13551 0.74810 1.00000
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