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Al8GeIr2

Alexandria ALEX

Alex-ID: agm005902016 · Space group: C2/m (#12)

Basic Information

Formula
Al8GeIr2
Alex-ID
agm005902016
Elements
3
Sites
11
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
174.85
ų
Cell a
4.7695
Å
Cell b
5.0912
Å
Cell c
8.0060
Å
α angle
108.61
°
β angle
107.34
°
γ angle
90.14
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Al8GeIr2
Al
8.00 · 72.7%
Ge
1.00 · 9.1%
Ir
2.00 · 18.2%

Energy & Stability

Energy above hull
0.0443
eV/atom
Formation energy
-0.4671
eV/atom
Corrected total energy
-57.4416
eV
Raw total energy
-57.4416
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.1396
eV
DOS at Fermi level
2.0071
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C8_598_spg71

Decomposition

Al9Ir2 Al21Ir8 Ge

Computed at

2023-09-24 14:10:22

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: agm005902016).

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 agm005902016
data_agm005902016
_cell_length_a     4.76948
_cell_length_b     5.09117
_cell_length_c     8.00601
_cell_angle_alpha  108.60526
_cell_angle_beta   107.33822
_cell_angle_gamma  90.13729
_cell_volume       174.84879
_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
  Al1 Al 0.84040 0.36429 0.90944 1.00000
  Al2 Al 0.90696 0.97485 0.53591 1.00000
  Al3 Al 0.28060 0.34834 0.28315 1.00000
  Al4 Al 0.69318 0.01081 0.11296 1.00000
  Al5 Al 0.27488 0.84336 0.28228 1.00000
  Al6 Al 0.90127 0.46987 0.53508 1.00000
  Al7 Al 0.34148 0.45390 0.90878 1.00000
  Al8 Al 0.48860 0.80738 0.70522 1.00000
  Ge1 Ge 0.09077 0.90900 0.90896 1.00000
  Ir1 Ir 0.74726 0.56559 0.22186 1.00000
  Ir2 Ir 0.43460 0.25260 0.59636 1.00000
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