Rb(Ga2Ir)2

Alexandria ALEX

Alex-ID: agm096766409 · Space group: P-1 (#2)

Alexandria Database API

Basic Information

Formula

Rb(Ga2Ir)2

Alex-ID

agm096766409

Elements

Sites

Space group

P-1 (#2)

Crystal system

triclinic

Volume

185.80

Å³

Cell a

4.8896

Cell b

4.6046

Cell c

8.6179

α angle

95.71

β angle

81.16

γ angle

78.01

Composition

Element Composition (atomic fraction)

Composition Info

Formula

Rb(Ga2Ir)2

1.00 · 14.3%

4.00 · 57.1%

2.00 · 28.6%

Energy & Stability

Energy above hull

0.1671

eV/atom

Formation energy

-0.2144

eV/atom

Corrected total energy

-32.3078

Raw total energy

-32.3078

Electronic Structure

Indirect band gap

0.0000

Direct band gap

0.0000

DOS at Fermi level

2.8430

Total magnetisation

0.0000

μB

Additional Information

Prototype ID

AB2C4_1267_spg87

Decomposition

Rb2Ga3 Ga5Ir3 Rb

Computed at

2025-04-10 19:24:44

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: agm096766409).

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

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Raw CIF Data

# CIF generated by HEAS from Alexandria entry agm096766409
data_agm096766409
_cell_length_a     4.88955
_cell_length_b     4.60461
_cell_length_c     8.61787
_cell_angle_alpha  95.71216
_cell_angle_beta   81.15684
_cell_angle_gamma  78.01457
_cell_volume       185.79840
_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
  Rb1 Rb 0.07426 0.49920 0.07149 1.00000
  Ga1 Ga 0.55229 0.21768 0.37510 1.00000
  Ga2 Ga 0.13680 0.22071 0.66679 1.00000
  Ga3 Ga 0.00495 0.77975 0.47608 1.00000
  Ga4 Ga 0.58983 0.78250 0.76774 1.00000
  Ir1 Ir 0.62792 0.26022 0.67752 1.00000
  Ir2 Ir 0.51396 0.73995 0.46528 1.00000

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