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Sr2Ga4Cu3

Alexandria ALEX

Alex-ID: agm003342467 · Space group: Fmmm (#69)

Basic Information

Formula
Sr2Ga4Cu3
Alex-ID
agm003342467
Elements
3
Sites
9
Space group
Fmmm (#69)
Crystal system
orthorhombic
Volume
182.56
ų
Cell a
5.8300
Å
Cell b
5.8300
Å
Cell c
7.1102
Å
α angle
99.94
°
β angle
99.94
°
γ angle
125.38
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sr2Ga4Cu3
Sr
2.00 · 22.2%
Ga
4.00 · 44.4%
Cu
3.00 · 33.3%

Energy & Stability

Energy above hull
0.1424
eV/atom
Formation energy
-0.1922
eV/atom
Corrected total energy
-29.7060
eV
Raw total energy
-29.7060
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
4.5850
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B3C4_280_spg69

Decomposition

SrGa2 Cu

Computed at

2022-01-27 02:25:41.312265

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: agm003342467).

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 agm003342467
data_agm003342467
_cell_length_a     5.82997
_cell_length_b     5.82997
_cell_length_c     7.11024
_cell_angle_alpha  99.93875
_cell_angle_beta   99.93875
_cell_angle_gamma  125.38059
_cell_volume       182.56290
_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
  Sr1 Sr 0.63992 0.63992 0.27984 1.00000
  Sr2 Sr 0.36008 0.36008 0.72016 1.00000
  Ga1 Ga 0.02978 0.66223 0.69201 1.00000
  Ga2 Ga 0.66223 0.02978 0.69201 1.00000
  Ga3 Ga 0.97022 0.33777 0.30799 1.00000
  Ga4 Ga 0.33777 0.97022 0.30799 1.00000
  Cu1 Cu 0.50000 0.00000 0.00000 1.00000
  Cu2 Cu 0.00000 0.00000 0.00000 1.00000
  Cu3 Cu 0.00000 0.50000 0.00000 1.00000
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