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Y3(GaGe2)2

Alexandria ALEX

Alex-ID: agm039771925 · Space group: C2/m (#12)

Basic Information

Formula
Y3(GaGe2)2
Alex-ID
agm039771925
Elements
3
Sites
9
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
196.01
ų
Cell a
7.9062
Å
Cell b
7.9062
Å
Cell c
6.5794
Å
α angle
68.55
°
β angle
111.45
°
γ angle
148.99
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Y3(GaGe2)2
Y
3.00 · 33.3%
Ga
2.00 · 22.2%
Ge
4.00 · 44.4%

Energy & Stability

Energy above hull
0.0253
eV/atom
Formation energy
-0.6399
eV/atom
Corrected total energy
-49.6768
eV
Raw total energy
-49.6768
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
3.3704
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B3C4_711_spg12

Decomposition

Y12Ga9Ge11 Y3Ge5 Ge

Computed at

2025-02-27 05:49:05

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: agm039771925).

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 agm039771925
data_agm039771925
_cell_length_a     7.90620
_cell_length_b     7.90620
_cell_length_c     6.57942
_cell_angle_alpha  68.54965
_cell_angle_beta   111.45035
_cell_angle_gamma  148.99398
_cell_volume       196.00622
_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 0.86567 0.13433 0.89886 1.00000
  Y2 Y 0.13433 0.86567 0.10114 1.00000
  Y3 Y 0.00000 0.00000 0.50000 1.00000
  Ga1 Ga 0.33627 0.66373 0.51674 1.00000
  Ga2 Ga 0.66373 0.33627 0.48326 1.00000
  Ge1 Ge 0.50909 0.49091 0.81210 1.00000
  Ge2 Ge 0.78999 0.21001 0.26974 1.00000
  Ge3 Ge 0.49091 0.50909 0.18790 1.00000
  Ge4 Ge 0.21001 0.78999 0.73026 1.00000
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