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YbAlGa

Alexandria ALEX

Alex-ID: agm003200345 · Space group: P6_3/mmc (#194)

Basic Information

Formula
YbAlGa
Alex-ID
agm003200345
Elements
3
Sites
6
Space group
P6_3/mmc (#194)
Crystal system
hexagonal
Volume
125.45
ų
Cell a
4.5124
Å
Cell b
4.5124
Å
Cell c
7.1142
Å
α angle
90.00
°
β angle
90.00
°
γ angle
120.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
YbAlGa
Yb
2.00 · 33.3%
Al
2.00 · 33.3%
Ga
2.00 · 33.3%

Energy & Stability

Energy above hull
0.0334
eV/atom
Formation energy
-0.4817
eV/atom
Corrected total energy
-19.4918
eV
Raw total energy
-19.4918
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0273
eV
DOS at Fermi level
25.6302
Total magnetisation
0.3017
μB

Additional Information

Prototype ID

ABC_3_spg194

Decomposition

YbAl2 YbGa2

Computed at

2021-12-02 22:14:49.052023

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: agm003200345).

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 agm003200345
data_agm003200345
_cell_length_a     4.51237
_cell_length_b     4.51237
_cell_length_c     7.11420
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  119.99999
_cell_volume       125.44861
_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 0.00000 0.00000 0.50000 1.00000
  Yb2 Yb 0.00000 0.00000 0.00000 1.00000
  Al1 Al 0.33333 0.66667 0.25000 1.00000
  Al2 Al 0.66667 0.33333 0.75000 1.00000
  Ga1 Ga 0.33333 0.66667 0.75000 1.00000
  Ga2 Ga 0.66667 0.33333 0.25000 1.00000
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