Navigation

HEAS Data Platform · Materials Science Database

Sr3(GaCu)4

Alexandria ALEX

Alex-ID: agm005708307 · Space group: C2/m (#12)

Basic Information

Formula
Sr3(GaCu)4
Alex-ID
agm005708307
Elements
3
Sites
11
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
243.21
ų
Cell a
4.4235
Å
Cell b
4.3781
Å
Cell c
12.9731
Å
α angle
80.36
°
β angle
79.25
°
γ angle
90.05
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sr3(GaCu)4
Sr
3.00 · 27.3%
Ga
4.00 · 36.4%
Cu
4.00 · 36.4%

Energy & Stability

Energy above hull
0.0369
eV/atom
Formation energy
-0.2648
eV/atom
Corrected total energy
-36.7383
eV
Raw total energy
-36.7383
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0263
eV
DOS at Fermi level
8.1193
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A3B4C4_0_spg71

Decomposition

SrGaCu2 SrGa2

Computed at

2023-06-29 21:23:34.387575

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: agm005708307).

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 agm005708307
data_agm005708307
_cell_length_a     4.42348
_cell_length_b     4.37811
_cell_length_c     12.97308
_cell_angle_alpha  80.35696
_cell_angle_beta   79.24841
_cell_angle_gamma  90.05354
_cell_volume       243.21061
_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 0.65421 0.14924 0.69880 1.00000
  Sr2 Sr 0.34576 0.85079 0.30120 1.00000
  Sr3 Sr 0.99998 0.99999 0.00000 1.00000
  Ga1 Ga 0.55658 0.55094 0.89555 1.00000
  Ga2 Ga 0.44339 0.44906 0.10445 1.00000
  Ga3 Ga 0.77745 0.30164 0.40514 1.00000
  Ga4 Ga 0.22253 0.69841 0.59486 1.00000
  Cu1 Cu 0.10908 0.59759 0.79869 1.00000
  Cu2 Cu 0.21929 0.24365 0.50178 1.00000
  Cu3 Cu 0.78069 0.75639 0.49822 1.00000
  Cu4 Cu 0.89088 0.40244 0.20131 1.00000
Get direct link