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Ge8AsIr4

Alexandria ALEX

Alex-ID: agm097326646 · Space group: P1 (#1)

Basic Information

Formula
Ge8AsIr4
Alex-ID
agm097326646
Elements
3
Sites
13
Space group
P1 (#1)
Crystal system
triclinic
Volume
226.66
ų
Cell a
4.2246
Å
Cell b
7.7767
Å
Cell c
7.8142
Å
α angle
117.62
°
β angle
91.32
°
γ angle
93.48
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ge8AsIr4
Ge
8.00 · 61.5%
As
1.00 · 7.7%
Ir
4.00 · 30.8%

Energy & Stability

Energy above hull
0.1924
eV/atom
Formation energy
-0.1021
eV/atom
Corrected total energy
-78.3595
eV
Raw total energy
-78.3595
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
4.1039
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB4C8_240_spg12

Decomposition

Ge5Ir4 Ge7Ir3 As2Ir

Computed at

2025-06-15 13:30:17

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: agm097326646).

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 agm097326646
data_agm097326646
_cell_length_a     4.22456
_cell_length_b     7.77665
_cell_length_c     7.81423
_cell_angle_alpha  117.62183
_cell_angle_beta   91.31943
_cell_angle_gamma  93.48233
_cell_volume       226.66045
_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 0.23377 0.87126 0.25527 1.00000
  Ge2 Ge 0.24180 0.39104 0.25827 1.00000
  Ge3 Ge 0.13953 0.30452 0.61844 1.00000
  Ge4 Ge 0.27238 0.86339 0.62422 1.00000
  Ge5 Ge 0.61304 0.22264 0.38565 1.00000
  Ge6 Ge 0.77035 0.61180 0.22468 1.00000
  Ge7 Ge 0.65521 0.62977 0.82848 1.00000
  Ge8 Ge 0.72961 0.23743 0.85674 1.00000
  As1 As 0.72658 0.03291 0.02841 1.00000
  Ir1 Ir 0.18446 0.82216 0.91917 1.00000
  Ir2 Ir 0.28778 0.48096 0.98485 1.00000
  Ir3 Ir 0.87941 0.56946 0.52000 1.00000
  Ir4 Ir 0.76606 0.96266 0.49581 1.00000
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