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Sr2GaCu2

Alexandria ALEX

Alex-ID: agm002145779 · Space group: Immm (#71)

Basic Information

Formula
Sr2GaCu2
Alex-ID
agm002145779
Elements
3
Sites
5
Space group
Immm (#71)
Crystal system
orthorhombic
Volume
123.45
ų
Cell a
4.3454
Å
Cell b
5.8952
Å
Cell c
6.0482
Å
α angle
119.07
°
β angle
111.04
°
γ angle
90.04
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sr2GaCu2
Sr
2.00 · 40.0%
Cu
2.00 · 40.0%
Ga
1.00 · 20.0%

Energy & Stability

Energy above hull
0.0317
eV/atom
Formation energy
-0.1739
eV/atom
Corrected total energy
-15.5976
eV
Raw total energy
-15.5976
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
5.4207
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C2_47_spg71

Decomposition

Sr8Ga7 SrGaCu2 SrCu

Computed at

2018-05-23 14:08:48

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: agm002145779).

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 agm002145779
data_agm002145779
_cell_length_a     4.34543
_cell_length_b     5.89523
_cell_length_c     6.04815
_cell_angle_alpha  119.06828
_cell_angle_beta   111.03826
_cell_angle_gamma  90.03550
_cell_volume       123.45078
_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 0.81110 0.31109 0.62221 1.00000
  Sr2 Sr 0.18890 0.68891 0.37779 1.00000
  Cu1 Cu 0.50023 0.77494 0.99986 1.00000
  Cu2 Cu 0.49977 0.22506 0.00014 1.00000
  Ga1 Ga 0.00000 0.00000 0.00000 1.00000
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