Navigation

HEAS Data Platform · Materials Science Database

Th2(Ga2Ir3)3

Alexandria ALEX

Alex-ID: agm005656560 · Space group: P6/mmm (#191)

Alexandria Database API

Basic Information

Formula
Th2(Ga2Ir3)3
Alex-ID
agm005656560
Elements
3
Sites
17
Space group
P6/mmm (#191)
Crystal system
hexagonal
Volume
318.45
ų
Cell a
5.5877
Å
Cell b
5.5877
Å
Cell c
11.7772
Å
α angle
90.00
°
β angle
90.00
°
γ angle
120.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Th2(Ga2Ir3)3
Th
2.00 · 11.8%
Ga
6.00 · 35.3%
Ir
9.00 · 52.9%

Energy & Stability

Energy above hull
0.1233
eV/atom
Formation energy
-0.4665
eV/atom
Corrected total energy
-120.6994
eV
Raw total energy
-120.6994
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
11.2169
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B6C9_22_spg191

Decomposition

ThGa2Ir3 Th2Ir7 GaIr

Computed at

2023-06-18 19:42:53.308948

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: agm005656560).

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 agm005656560
data_agm005656560
_cell_length_a     5.58772
_cell_length_b     5.58772
_cell_length_c     11.77719
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  120.00000
_cell_volume       318.45036
_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
  Th1 Th 0.00000 0.00000 0.70656 1.00000
  Th2 Th 0.00000 0.00000 0.29344 1.00000
  Ga1 Ga 0.33333 0.66667 0.00000 1.00000
  Ga2 Ga 0.66667 0.33333 0.00000 1.00000
  Ga3 Ga 0.33333 0.66667 0.66386 1.00000
  Ga4 Ga 0.66667 0.33333 0.66386 1.00000
  Ga5 Ga 0.66667 0.33333 0.33614 1.00000
  Ga6 Ga 0.33333 0.66667 0.33614 1.00000
  Ir1 Ir 0.50000 0.00000 0.83035 1.00000
  Ir2 Ir 0.00000 0.50000 0.83035 1.00000
  Ir3 Ir 0.50000 0.50000 0.83035 1.00000
  Ir4 Ir 0.50000 0.00000 0.16965 1.00000
  Ir5 Ir 0.00000 0.50000 0.16965 1.00000
  Ir6 Ir 0.50000 0.50000 0.16965 1.00000
  Ir7 Ir 0.50000 0.00000 0.50000 1.00000
  Ir8 Ir 0.00000 0.50000 0.50000 1.00000
  Ir9 Ir 0.50000 0.50000 0.50000 1.00000
Get direct link