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Yb(Ga2Ge)2

Alexandria ALEX

Alex-ID: agm005232350 · Space group: I4cm (#108)

Basic Information

Formula
Yb(Ga2Ge)2
Alex-ID
agm005232350
Elements
3
Sites
14
Space group
I4cm (#108)
Crystal system
tetragonal
Volume
281.69
ų
Cell a
8.6237
Å
Cell b
8.6237
Å
Cell c
8.6237
Å
α angle
138.22
°
β angle
138.22
°
γ angle
60.57
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Yb(Ga2Ge)2
Yb
2.00 · 14.3%
Ga
8.00 · 57.1%
Ge
4.00 · 28.6%

Energy & Stability

Energy above hull
0.0817
eV/atom
Formation energy
-0.2123
eV/atom
Corrected total energy
-48.7285
eV
Raw total energy
-48.7285
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0540
eV
DOS at Fermi level
3.8292
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C4_1765_spg108

Decomposition

YbGa4 Ge

Computed at

2023-05-06 15:44:11.052804

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: agm005232350).

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 agm005232350
data_agm005232350
_cell_length_a     8.62374
_cell_length_b     8.62374
_cell_length_c     8.62374
_cell_angle_alpha  138.21811
_cell_angle_beta   138.21811
_cell_angle_gamma  60.56912
_cell_volume       281.68521
_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
  Yb1 Yb 0.58013 0.08013 0.50000 1.00000
  Yb2 Yb 0.08013 0.58013 0.50000 1.00000
  Ga1 Ga 0.94276 0.44276 0.87574 1.00000
  Ga2 Ga 0.56702 0.06702 0.12426 1.00000
  Ga3 Ga 0.06702 0.94276 0.50000 1.00000
  Ga4 Ga 0.44276 0.56702 0.50000 1.00000
  Ga5 Ga 0.49140 0.49140 0.00000 1.00000
  Ga6 Ga 0.99140 0.99140 0.00000 1.00000
  Ga7 Ga 0.66073 0.66073 0.00000 1.00000
  Ga8 Ga 0.16073 0.16073 0.00000 1.00000
  Ge1 Ge 0.24137 0.74137 0.17717 1.00000
  Ge2 Ge 0.56420 0.06420 0.82283 1.00000
  Ge3 Ge 0.06420 0.24137 0.50000 1.00000
  Ge4 Ge 0.74137 0.56420 0.50000 1.00000
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