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SrAl3Cu2

Alexandria ALEX

Alex-ID: agm035958210 · Space group: C2/m (#12)

Basic Information

Formula
SrAl3Cu2
Alex-ID
agm035958210
Elements
3
Sites
18
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
340.77
ų
Cell a
8.6159
Å
Cell b
8.6159
Å
Cell c
10.2514
Å
α angle
74.91
°
β angle
105.09
°
γ angle
152.30
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
SrAl3Cu2
Sr
3.00 · 16.7%
Al
9.00 · 50.0%
Cu
6.00 · 33.3%

Energy & Stability

Energy above hull
0.0405
eV/atom
Formation energy
-0.2414
eV/atom
Corrected total energy
-68.0837
eV
Raw total energy
-68.0837
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
7.5244
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3_1821_spg12

Decomposition

SrAl3Cu2

Computed at

2025-04-13 12:32:51

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: agm035958210).

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 agm035958210
data_agm035958210
_cell_length_a     8.61585
_cell_length_b     8.61585
_cell_length_c     10.25139
_cell_angle_alpha  74.91047
_cell_angle_beta   105.08953
_cell_angle_gamma  152.30132
_cell_volume       340.77317
_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 0.84698 0.15302 0.79579 1.00000
  Sr2 Sr 0.15302 0.84698 0.20421 1.00000
  Sr3 Sr 0.00000 0.00000 0.50000 1.00000
  Al1 Al 0.94960 0.05040 0.14690 1.00000
  Al2 Al 0.05040 0.94960 0.85310 1.00000
  Al3 Al 0.78360 0.21640 0.10583 1.00000
  Al4 Al 0.21640 0.78360 0.89417 1.00000
  Al5 Al 0.36740 0.63260 0.28980 1.00000
  Al6 Al 0.63260 0.36740 0.71020 1.00000
  Al7 Al 0.50000 0.50000 0.00000 1.00000
  Al8 Al 0.67793 0.32207 0.47642 1.00000
  Al9 Al 0.32207 0.67793 0.52358 1.00000
  Cu1 Cu 0.79811 0.20189 0.36603 1.00000
  Cu2 Cu 0.20189 0.79811 0.63397 1.00000
  Cu3 Cu 0.51740 0.48260 0.26575 1.00000
  Cu4 Cu 0.48260 0.51740 0.73425 1.00000
  Cu5 Cu 0.64089 0.35911 0.95385 1.00000
  Cu6 Cu 0.35911 0.64089 0.04615 1.00000
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