Navigation

HEAS Data Platform · Materials Science Database

Y2InGe

Alexandria ALEX

Alex-ID: agm002834319 · Space group: I-42d (#122)

Alexandria Database API

Basic Information

Formula
Y2InGe
Alex-ID
agm002834319
Elements
3
Sites
8
Space group
I-42d (#122)
Crystal system
tetragonal
Volume
220.30
ų
Cell a
8.0581
Å
Cell b
8.0581
Å
Cell c
6.6316
Å
α angle
52.59
°
β angle
52.59
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Y2InGe
Y
4.00 · 50.0%
Ge
2.00 · 25.0%
In
2.00 · 25.0%

Energy & Stability

Energy above hull
0.3899
eV/atom
Formation energy
-0.3328
eV/atom
Corrected total energy
-43.2889
eV
Raw total energy
-43.2889
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
3.4864
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2_185_spg122

Decomposition

Y3In5 Y4Ge3 Y11(In3Ge2)2

Computed at

2016-12-14 20:41:33

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: agm002834319).

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 agm002834319
data_agm002834319
_cell_length_a     8.05806
_cell_length_b     8.05806
_cell_length_c     6.63155
_cell_angle_alpha  52.58712
_cell_angle_beta   52.58712
_cell_angle_gamma  90.00000
_cell_volume       220.30492
_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 0.59753 0.12500 0.25000 1.00000
  Y2 Y 0.15247 0.62500 0.25000 1.00000
  Y3 Y 0.37500 0.40247 0.75000 1.00000
  Y4 Y 0.87500 0.84753 0.75000 1.00000
  Ge1 Ge 0.50000 0.50000 0.00000 1.00000
  Ge2 Ge 0.25000 0.75000 0.50000 1.00000
  In1 In 0.00000 0.00000 0.00000 1.00000
  In2 In 0.75000 0.25000 0.50000 1.00000
Get direct link