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YbGa6

Alexandria ALEX

Alex-ID: agm005405387 · Space group: Im-3m (#229)

Basic Information

Formula
YbGa6
Alex-ID
agm005405387
Elements
2
Sites
7
Space group
Im-3m (#229)
Crystal system
cubic
Volume
174.76
ų
Cell a
6.1004
Å
Cell b
6.1004
Å
Cell c
6.1004
Å
α angle
109.47
°
β angle
109.47
°
γ angle
109.47
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
YbGa6
Yb
1.00 · 14.3%
Ga
6.00 · 85.7%

Energy & Stability

Energy above hull
0.3377
eV/atom
Formation energy
0.0437
eV/atom
Corrected total energy
-19.3959
eV
Raw total energy
-19.3959
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
19.3114
Total magnetisation
-0.2236
μB

Additional Information

Prototype ID

AB6_105_spg229

Decomposition

YbGa4 Ga

Computed at

2022-12-15 16:21:45.506991

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: agm005405387).

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 agm005405387
data_agm005405387
_cell_length_a     6.10040
_cell_length_b     6.10040
_cell_length_c     6.10040
_cell_angle_alpha  109.47122
_cell_angle_beta   109.47122
_cell_angle_gamma  109.47122
_cell_volume       174.76435
_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 0.00000 1.00000
  Ga1 Ga 0.25000 0.75000 0.50000 1.00000
  Ga2 Ga 0.50000 0.75000 0.25000 1.00000
  Ga3 Ga 0.25000 0.50000 0.75000 1.00000
  Ga4 Ga 0.75000 0.25000 0.50000 1.00000
  Ga5 Ga 0.50000 0.25000 0.75000 1.00000
  Ga6 Ga 0.75000 0.50000 0.25000 1.00000
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