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ScGa3Cu2

Alexandria ALEX

Alex-ID: agm005806237 · Space group: Immm (#71)

Basic Information

Formula
ScGa3Cu2
Alex-ID
agm005806237
Elements
3
Sites
12
Space group
Immm (#71)
Crystal system
orthorhombic
Volume
193.85
ų
Cell a
4.0907
Å
Cell b
7.6415
Å
Cell c
7.6414
Å
α angle
58.50
°
β angle
74.47
°
γ angle
74.47
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
ScGa3Cu2
Sc
2.00 · 16.7%
Ga
6.00 · 50.0%
Cu
4.00 · 33.3%

Energy & Stability

Energy above hull
0.0612
eV/atom
Formation energy
-0.2917
eV/atom
Corrected total energy
-50.9793
eV
Raw total energy
-50.9793
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0820
eV
DOS at Fermi level
5.4173
Total magnetisation
0.0001
μB

Additional Information

Prototype ID

AB2C3_848_spg71

Decomposition

ScGa2Cu Sc2Ga5Cu Sc(GaCu)6

Computed at

2023-08-24 20:05:25.757892

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: agm005806237).

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 agm005806237
data_agm005806237
_cell_length_a     4.09067
_cell_length_b     7.64153
_cell_length_c     7.64143
_cell_angle_alpha  58.50220
_cell_angle_beta   74.47471
_cell_angle_gamma  74.47491
_cell_volume       193.84861
_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 0.87371 0.12621 0.12638 1.00000
  Sc2 Sc 0.12629 0.87379 0.87362 1.00000
  Ga1 Ga 0.32573 0.46884 0.87970 1.00000
  Ga2 Ga 0.99994 0.33620 0.66393 1.00000
  Ga3 Ga 0.67421 0.12040 0.53117 1.00000
  Ga4 Ga 0.32579 0.87960 0.46883 1.00000
  Ga5 Ga 0.00006 0.66380 0.33607 1.00000
  Ga6 Ga 0.67427 0.53116 0.12030 1.00000
  Cu1 Cu 0.49996 0.15904 0.84103 1.00000
  Cu2 Cu 0.50004 0.84096 0.15897 1.00000
  Cu3 Cu 0.80165 0.69839 0.69832 1.00000
  Cu4 Cu 0.19835 0.30161 0.30168 1.00000
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