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Sc2GaCu3

Alexandria ALEX

Alex-ID: agm017674089 · Space group: Cm (#8)

Basic Information

Formula
Sc2GaCu3
Alex-ID
agm017674089
Elements
3
Sites
6
Space group
Cm (#8)
Crystal system
monoclinic
Volume
97.69
ų
Cell a
5.1306
Å
Cell b
5.1306
Å
Cell c
6.4489
Å
α angle
54.24
°
β angle
125.76
°
γ angle
131.41
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sc2GaCu3
Sc
2.00 · 33.3%
Ga
1.00 · 16.7%
Cu
3.00 · 50.0%

Energy & Stability

Energy above hull
0.0310
eV/atom
Formation energy
-0.3228
eV/atom
Corrected total energy
-30.1089
eV
Raw total energy
-30.1089
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0834
eV
DOS at Fermi level
3.5458
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3_15_spg166

Decomposition

ScCu2 ScGaCu

Computed at

2025-04-13 17:28:44

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: agm017674089).

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 agm017674089
data_agm017674089
_cell_length_a     5.13060
_cell_length_b     5.13060
_cell_length_c     6.44889
_cell_angle_alpha  54.23769
_cell_angle_beta   125.76231
_cell_angle_gamma  131.41459
_cell_volume       97.69154
_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
  Sc1 Sc 0.54659 0.45341 0.29930 1.00000
  Sc2 Sc 0.45524 0.54476 0.70643 1.00000
  Ga1 Ga 0.16827 0.83173 0.11625 1.00000
  Cu1 Cu 0.83365 0.16635 0.87942 1.00000
  Cu2 Cu 0.83780 0.16220 0.28990 1.00000
  Cu3 Cu 0.16051 0.83949 0.70870 1.00000
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