Navigation

HEAS Data Platform · Materials Science Database

Al2Ge2Ir

Alexandria ALEX

Alex-ID: agm002953733 · Space group: P4/mbm (#127)

Basic Information

Formula
Al2Ge2Ir
Alex-ID
agm002953733
Elements
3
Sites
10
Space group
P4/mbm (#127)
Crystal system
tetragonal
Volume
171.24
ų
Cell a
6.3710
Å
Cell b
6.3710
Å
Cell c
4.2188
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Al2Ge2Ir
Ge
4.00 · 40.0%
Ir
2.00 · 20.0%
Al
4.00 · 40.0%

Energy & Stability

Energy above hull
0.5039
eV/atom
Formation energy
0.0306
eV/atom
Corrected total energy
-50.8674
eV
Raw total energy
-50.8674
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
3.6644
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C2_3_spg127

Decomposition

Al6Ir5 Al21Ir8 Ge

Computed at

2017-11-04 12:47:52

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: agm002953733).

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 agm002953733
data_agm002953733
_cell_length_a     6.37102
_cell_length_b     6.37102
_cell_length_c     4.21877
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       171.23919
_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
  Ge1 Ge 0.36060 0.86060 0.00000 1.00000
  Ge2 Ge 0.86060 0.63940 0.00000 1.00000
  Ge3 Ge 0.63940 0.13940 0.00000 1.00000
  Ge4 Ge 0.13940 0.36060 0.00000 1.00000
  Ir1 Ir 0.00000 0.00000 0.00000 1.00000
  Ir2 Ir 0.50000 0.50000 0.00000 1.00000
  Al1 Al 0.17296 0.67296 0.50000 1.00000
  Al2 Al 0.67296 0.82704 0.50000 1.00000
  Al3 Al 0.82704 0.32704 0.50000 1.00000
  Al4 Al 0.32704 0.17296 0.50000 1.00000
Get direct link