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Ge6IrPt

Alexandria ALEX

Alex-ID: agm003762095 · Space group: P-1 (#2)

Alexandria Database API

Basic Information

Formula
Ge6IrPt
Alex-ID
agm003762095
Elements
3
Sites
8
Space group
P-1 (#2)
Crystal system
triclinic
Volume
153.15
ų
Cell a
6.0871
Å
Cell b
6.3449
Å
Cell c
7.5167
Å
α angle
55.64
°
β angle
54.86
°
γ angle
41.76
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ge6IrPt
Ge
6.00 · 75.0%
Ir
1.00 · 12.5%
Pt
1.00 · 12.5%

Energy & Stability

Energy above hull
0.1299
eV/atom
Formation energy
-0.1109
eV/atom
Corrected total energy
-43.5403
eV
Raw total energy
-43.5403
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
2.5947
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC6_385_spg2

Decomposition

Ge7Ir3 Ge3Pt2 Ge

Computed at

2022-04-20 02:30:59.163475

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: agm003762095).

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 agm003762095
data_agm003762095
_cell_length_a     6.08705
_cell_length_b     6.34492
_cell_length_c     7.51668
_cell_angle_alpha  55.63687
_cell_angle_beta   54.85616
_cell_angle_gamma  41.75632
_cell_volume       153.15481
_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 0.01525 0.46797 0.77193 1.00000
  Ge2 Ge 0.83627 0.98140 0.76699 1.00000
  Ge3 Ge 0.50672 0.23048 0.34645 1.00000
  Ge4 Ge 0.16373 0.01860 0.23301 1.00000
  Ge5 Ge 0.98475 0.53203 0.22807 1.00000
  Ge6 Ge 0.49328 0.76952 0.65355 1.00000
  Ir1 Ir 0.50000 0.50000 0.50000 1.00000
  Pt1 Pt 0.00000 0.00000 0.00000 1.00000
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