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Y3Ge4Ir3

Alexandria ALEX

Alex-ID: agm008427331 · Space group: I-43d (#220)

Alexandria Database API

Basic Information

Formula
Y3Ge4Ir3
Alex-ID
agm008427331
Elements
3
Sites
20
Space group
I-43d (#220)
Crystal system
cubic
Volume
416.41
ų
Cell a
8.1479
Å
Cell b
8.1479
Å
Cell c
8.1479
Å
α angle
109.47
°
β angle
109.47
°
γ angle
109.47
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Y3Ge4Ir3
Y
6.00 · 30.0%
Ge
8.00 · 40.0%
Ir
6.00 · 30.0%

Energy & Stability

Energy above hull
0.2008
eV/atom
Formation energy
-0.6815
eV/atom
Corrected total energy
-142.5123
eV
Raw total energy
-142.5123
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
10.5938
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A3B3C4_25_spg24

Decomposition

YGeIr YGe2Ir

Computed at

2024-05-09 16:57:33.108154

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: agm008427331).

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 agm008427331
data_agm008427331
_cell_length_a     8.14791
_cell_length_b     8.14791
_cell_length_c     8.14791
_cell_angle_alpha  109.47122
_cell_angle_beta   109.47122
_cell_angle_gamma  109.47122
_cell_volume       416.40530
_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
  Y1 Y 0.12500 0.87500 0.25000 1.00000
  Y2 Y 0.37500 0.62500 0.75000 1.00000
  Y3 Y 0.87500 0.25000 0.12500 1.00000
  Y4 Y 0.62500 0.75000 0.37500 1.00000
  Y5 Y 0.25000 0.12500 0.87500 1.00000
  Y6 Y 0.75000 0.37500 0.62500 1.00000
  Ge1 Ge 0.35856 0.35856 0.35856 1.00000
  Ge2 Ge 0.14144 0.50000 0.00000 1.00000
  Ge3 Ge 0.00000 0.14144 0.50000 1.00000
  Ge4 Ge 0.85856 0.85856 0.85856 1.00000
  Ge5 Ge 0.50000 0.00000 0.14144 1.00000
  Ge6 Ge 0.64144 0.50000 0.00000 1.00000
  Ge7 Ge 0.50000 0.00000 0.64144 1.00000
  Ge8 Ge 0.00000 0.64144 0.50000 1.00000
  Ir1 Ir 0.62500 0.37500 0.25000 1.00000
  Ir2 Ir 0.87500 0.12500 0.75000 1.00000
  Ir3 Ir 0.37500 0.25000 0.62500 1.00000
  Ir4 Ir 0.12500 0.75000 0.87500 1.00000
  Ir5 Ir 0.25000 0.62500 0.37500 1.00000
  Ir6 Ir 0.75000 0.87500 0.12500 1.00000
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