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Sr2AlCu2

Alexandria ALEX

Alex-ID: agm002196885 · Space group: C2/c (#15)

Basic Information

Formula
Sr2AlCu2
Alex-ID
agm002196885
Elements
3
Sites
10
Space group
C2/c (#15)
Crystal system
monoclinic
Volume
251.33
ų
Cell a
5.9595
Å
Cell b
5.9595
Å
Cell c
8.3025
Å
α angle
79.61
°
β angle
79.61
°
γ angle
60.64
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sr2AlCu2
Sr
4.00 · 40.0%
Al
2.00 · 20.0%
Cu
4.00 · 40.0%

Energy & Stability

Energy above hull
0.0518
eV/atom
Formation energy
-0.1204
eV/atom
Corrected total energy
-32.0924
eV
Raw total energy
-32.0924
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0673
eV
DOS at Fermi level
6.2873
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C2_18_spg15

Decomposition

SrAlCu2 Sr

Computed at

2018-07-09 06:10:13

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: agm002196885).

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 agm002196885
data_agm002196885
_cell_length_a     5.95948
_cell_length_b     5.95950
_cell_length_c     8.30251
_cell_angle_alpha  79.60735
_cell_angle_beta   79.60783
_cell_angle_gamma  60.64481
_cell_volume       251.33152
_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 0.46137 0.22850 0.65529 1.00000
  Sr2 Sr 0.77150 0.53863 0.84471 1.00000
  Sr3 Sr 0.53863 0.77150 0.34471 1.00000
  Sr4 Sr 0.22850 0.46137 0.15529 1.00000
  Al1 Al 0.11656 0.88344 0.75000 1.00000
  Al2 Al 0.88344 0.11656 0.25000 1.00000
  Cu1 Cu 0.77757 0.00453 0.00215 1.00000
  Cu2 Cu 0.99547 0.22242 0.49785 1.00000
  Cu3 Cu 0.22243 0.99547 0.99785 1.00000
  Cu4 Cu 0.00453 0.77758 0.50215 1.00000
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