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Y2GaGe2

Alexandria ALEX

Alex-ID: agm002979151 · Space group: P4/mbm (#127)

Alexandria Database API

Basic Information

Formula
Y2GaGe2
Alex-ID
agm002979151
Elements
3
Sites
10
Space group
P4/mbm (#127)
Crystal system
tetragonal
Volume
239.48
ų
Cell a
8.1412
Å
Cell b
8.1412
Å
Cell c
3.6132
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Y2GaGe2
Y
4.00 · 40.0%
Ge
4.00 · 40.0%
Ga
2.00 · 20.0%

Energy & Stability

Energy above hull
0.3689
eV/atom
Formation energy
-0.4108
eV/atom
Corrected total energy
-54.4882
eV
Raw total energy
-54.4882
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
3.7761
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C2_3_spg127

Decomposition

Y12Ga9Ge11 Y3Ge4 YGe

Computed at

2017-11-03 10:07:25

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: agm002979151).

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 agm002979151
data_agm002979151
_cell_length_a     8.14116
_cell_length_b     8.14116
_cell_length_c     3.61318
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       239.47566
_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 0.35702 0.85702 0.00000 1.00000
  Y2 Y 0.85702 0.64298 0.00000 1.00000
  Y3 Y 0.64298 0.14298 0.00000 1.00000
  Y4 Y 0.14298 0.35702 0.00000 1.00000
  Ge1 Ge 0.16506 0.66506 0.50000 1.00000
  Ge2 Ge 0.66506 0.83494 0.50000 1.00000
  Ge3 Ge 0.83494 0.33494 0.50000 1.00000
  Ge4 Ge 0.33494 0.16506 0.50000 1.00000
  Ga1 Ga 0.00000 0.00000 0.00000 1.00000
  Ga2 Ga 0.50000 0.50000 0.00000 1.00000
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