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GaCuSn

Alexandria ALEX

Alex-ID: agm003061237 · Space group: Fmmm (#69)

Basic Information

Formula
GaCuSn
Alex-ID
agm003061237
Elements
3
Sites
6
Space group
Fmmm (#69)
Crystal system
orthorhombic
Volume
112.45
ų
Cell a
5.2562
Å
Cell b
5.3745
Å
Cell c
5.2561
Å
α angle
103.98
°
β angle
59.92
°
γ angle
76.02
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
GaCuSn
Ga
2.00 · 33.3%
Cu
2.00 · 33.3%
Sn
2.00 · 33.3%

Energy & Stability

Energy above hull
0.0863
eV/atom
Formation energy
0.0389
eV/atom
Corrected total energy
-22.1509
eV
Raw total energy
-22.1509
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0235
eV
DOS at Fermi level
2.4363
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC_222_spg69

Decomposition

Ga4Cu9 Ga2Cu Sn

Computed at

2015-04-29 17:30:10

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: agm003061237).

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 agm003061237
data_agm003061237
_cell_length_a     5.25620
_cell_length_b     5.37451
_cell_length_c     5.25614
_cell_angle_alpha  103.98011
_cell_angle_beta   59.91572
_cell_angle_gamma  76.02243
_cell_volume       112.44772
_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
  Ga1 Ga 0.96033 0.51354 0.24168 1.00000
  Ga2 Ga 0.28026 0.51351 0.56170 1.00000
  Cu1 Cu 0.37018 0.01353 0.65154 1.00000
  Cu2 Cu 0.87025 0.01370 0.15177 1.00000
  Sn1 Sn 0.46231 0.82873 0.05953 1.00000
  Sn2 Sn 0.77810 0.19839 0.74374 1.00000
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