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Yb3Ga8Cu3

Alexandria ALEX

Alex-ID: agm077828481 · Space group: Immm (#71)

Basic Information

Formula
Yb3Ga8Cu3
Alex-ID
agm077828481
Elements
3
Sites
14
Space group
Immm (#71)
Crystal system
orthorhombic
Volume
252.33
ų
Cell a
8.0849
Å
Cell b
8.0849
Å
Cell c
8.0849
Å
α angle
149.16
°
β angle
108.08
°
γ angle
80.27
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Yb3Ga8Cu3
Yb
3.00 · 21.4%
Ga
8.00 · 57.1%
Cu
3.00 · 21.4%

Energy & Stability

Energy above hull
0.0183
eV/atom
Formation energy
-0.4115
eV/atom
Corrected total energy
-47.0532
eV
Raw total energy
-47.0532
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0001
eV
DOS at Fermi level
44.4755
Total magnetisation
-0.1902
μB

Additional Information

Prototype ID

A3B3C8_0_spg71

Decomposition

YbGa4Cu YbGa2Cu

Computed at

2025-01-12 19:41:08

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: agm077828481).

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 agm077828481
data_agm077828481
_cell_length_a     8.08489
_cell_length_b     8.08489
_cell_length_c     8.08489
_cell_angle_alpha  149.15971
_cell_angle_beta   108.07987
_cell_angle_gamma  80.27368
_cell_volume       252.33381
_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 0.70314 0.20314 0.50000 1.00000
  Yb2 Yb 0.29686 0.79686 0.50000 1.00000
  Yb3 Yb 0.00000 0.50000 0.50000 1.00000
  Ga1 Ga 0.01569 0.15393 0.86177 1.00000
  Ga2 Ga 0.98431 0.84607 0.13823 1.00000
  Ga3 Ga 0.29216 0.15393 0.13823 1.00000
  Ga4 Ga 0.70784 0.84607 0.86177 1.00000
  Ga5 Ga 0.15974 0.36991 0.78983 1.00000
  Ga6 Ga 0.84026 0.63009 0.21017 1.00000
  Ga7 Ga 0.58008 0.36991 0.21017 1.00000
  Ga8 Ga 0.41992 0.63009 0.78983 1.00000
  Cu1 Cu 0.68020 0.00000 0.68020 1.00000
  Cu2 Cu 0.31980 0.00000 0.31980 1.00000
  Cu3 Cu 0.50000 0.50000 0.00000 1.00000
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