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Sr(GaCu)2

Alexandria ALEX

Alex-ID: agm002145757 · Space group: P4/nmm (#129)

Basic Information

Formula
Sr(GaCu)2
Alex-ID
agm002145757
Elements
3
Sites
10
Space group
P4/nmm (#129)
Crystal system
tetragonal
Volume
193.82
ų
Cell a
4.3176
Å
Cell b
4.3176
Å
Cell c
10.3973
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sr(GaCu)2
Sr
2.00 · 20.0%
Cu
4.00 · 40.0%
Ga
4.00 · 40.0%

Energy & Stability

Energy above hull
0.0349
eV/atom
Formation energy
-0.2662
eV/atom
Corrected total energy
-34.7983
eV
Raw total energy
-34.7983
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0179
eV
DOS at Fermi level
4.8686
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C2_8_spg129

Decomposition

SrGa2 Cu

Computed at

2018-06-05 00:26:42

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: agm002145757).

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 agm002145757
data_agm002145757
_cell_length_a     4.31760
_cell_length_b     4.31760
_cell_length_c     10.39732
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       193.82358
_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 0.75000 0.75000 0.75240 1.00000
  Sr2 Sr 0.25000 0.25000 0.24760 1.00000
  Cu1 Cu 0.25000 0.25000 0.63217 1.00000
  Cu2 Cu 0.25000 0.75000 0.00000 1.00000
  Cu3 Cu 0.75000 0.25000 0.00000 1.00000
  Cu4 Cu 0.75000 0.75000 0.36783 1.00000
  Ga1 Ga 0.75000 0.75000 0.12033 1.00000
  Ga2 Ga 0.75000 0.25000 0.50000 1.00000
  Ga3 Ga 0.25000 0.25000 0.87967 1.00000
  Ga4 Ga 0.25000 0.75000 0.50000 1.00000
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