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Y(Ge3Ir)4

Alexandria ALEX

Alex-ID: agm003589079 · Space group: Im-3 (#204)

Alexandria Database API

Basic Information

Formula
Y(Ge3Ir)4
Alex-ID
agm003589079
Elements
3
Sites
17
Space group
Im-3 (#204)
Crystal system
cubic
Volume
327.08
ų
Cell a
7.5178
Å
Cell b
7.5178
Å
Cell c
7.5178
Å
α angle
109.47
°
β angle
109.47
°
γ angle
109.47
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Y(Ge3Ir)4
Y
1.00 · 5.9%
Ge
12.00 · 70.6%
Ir
4.00 · 23.5%

Energy & Stability

Energy above hull
0.1539
eV/atom
Formation energy
-0.2038
eV/atom
Corrected total energy
-100.7802
eV
Raw total energy
-100.7802
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
9.8610
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB4C12_14_spg204

Decomposition

Ge7Ir3 YGe7Ir3 Ge

Computed at

2022-04-04 00:56:03.762963

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: agm003589079).

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 agm003589079
data_agm003589079
_cell_length_a     7.51779
_cell_length_b     7.51779
_cell_length_c     7.51779
_cell_angle_alpha  109.47122
_cell_angle_beta   109.47122
_cell_angle_gamma  109.47122
_cell_volume       327.07536
_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 0.00000 0.00000 0.00000 1.00000
  Ge1 Ge 0.84777 0.34761 0.19538 1.00000
  Ge2 Ge 0.34761 0.49984 0.15223 1.00000
  Ge3 Ge 0.80462 0.15223 0.65239 1.00000
  Ge4 Ge 0.34761 0.19538 0.84777 1.00000
  Ge5 Ge 0.19538 0.84777 0.34761 1.00000
  Ge6 Ge 0.65239 0.50016 0.84777 1.00000
  Ge7 Ge 0.49984 0.15223 0.34761 1.00000
  Ge8 Ge 0.50016 0.84777 0.65239 1.00000
  Ge9 Ge 0.65239 0.80462 0.15223 1.00000
  Ge10 Ge 0.84777 0.65239 0.50016 1.00000
  Ge11 Ge 0.15223 0.34761 0.49984 1.00000
  Ge12 Ge 0.15223 0.65239 0.80462 1.00000
  Ir1 Ir 0.00000 0.50000 0.00000 1.00000
  Ir2 Ir 0.50000 0.00000 0.00000 1.00000
  Ir3 Ir 0.50000 0.50000 0.50000 1.00000
  Ir4 Ir 0.00000 0.00000 0.50000 1.00000
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