Sr(Al2Cu)3

Alexandria ALEX

Alex-ID: agm005999932 · Space group: P2_1/m (#11)

Alexandria Database API

Basic Information

Formula

Sr(Al2Cu)3

Alex-ID

agm005999932

Elements

Sites

Space group

P2_1/m (#11)

Crystal system

monoclinic

Volume

375.72

Å³

Cell a

4.0411

Cell b

9.6200

Cell c

9.7364

α angle

96.95

β angle

90.00

γ angle

90.00

Composition

Element Composition (atomic fraction)

Composition Info

Formula

Sr(Al2Cu)3

2.00 · 10.0%

12.00 · 60.0%

6.00 · 30.0%

Energy & Stability

Energy above hull

0.2045

eV/atom

Formation energy

-0.0531

eV/atom

Corrected total energy

-74.3474

Raw total energy

-74.3474

Electronic Structure

Indirect band gap

0.0000

Direct band gap

0.0684

DOS at Fermi level

6.9967

Total magnetisation

0.0000

μB

Additional Information

Prototype ID

AB3C6_1060_spg11

Decomposition

SrAl5Cu2 Al2Cu SrAl6Cu7

Computed at

2023-09-07 08:49:19

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: agm005999932).

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

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Raw CIF Data

# CIF generated by HEAS from Alexandria entry agm005999932
data_agm005999932
_cell_length_a     4.04107
_cell_length_b     9.62000
_cell_length_c     9.73637
_cell_angle_alpha  96.95370
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       375.71806
_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 0.95619 0.78752 1.00000
  Sr2 Sr 0.25000 0.04381 0.21248 1.00000
  Al1 Al 0.75000 0.42760 0.56299 1.00000
  Al2 Al 0.25000 0.57240 0.43701 1.00000
  Al3 Al 0.75000 0.81554 0.06878 1.00000
  Al4 Al 0.25000 0.18446 0.93122 1.00000
  Al5 Al 0.75000 0.55400 0.10794 1.00000
  Al6 Al 0.25000 0.44600 0.89206 1.00000
  Al7 Al 0.75000 0.79965 0.34255 1.00000
  Al8 Al 0.25000 0.20035 0.65745 1.00000
  Al9 Al 0.75000 0.13226 0.48123 1.00000
  Al10 Al 0.25000 0.86774 0.51877 1.00000
  Al11 Al 0.75000 0.61181 0.80666 1.00000
  Al12 Al 0.25000 0.38819 0.19334 1.00000
  Cu1 Cu 0.75000 0.31586 0.78374 1.00000
  Cu2 Cu 0.25000 0.68414 0.21626 1.00000
  Cu3 Cu 0.75000 0.69031 0.56521 1.00000
  Cu4 Cu 0.25000 0.30969 0.43479 1.00000
  Cu5 Cu 0.75000 0.30349 0.04125 1.00000
  Cu6 Cu 0.25000 0.69651 0.95875 1.00000

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