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Sr(AlAs)2

Alexandria ALEX

Alex-ID: agm002327240 · Space group: R-3m (#166)

Basic Information

Formula
Sr(AlAs)2
Alex-ID
agm002327240
Elements
3
Sites
5
Space group
R-3m (#166)
Crystal system
trigonal
Volume
126.64
ų
Cell a
4.0788
Å
Cell b
4.0788
Å
Cell c
9.9720
Å
α angle
65.86
°
β angle
65.86
°
γ angle
60.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sr(AlAs)2
Sr
1.00 · 20.0%
As
2.00 · 40.0%
Al
2.00 · 40.0%

Energy & Stability

Energy above hull
0.0410
eV/atom
Formation energy
-0.6711
eV/atom
Corrected total energy
-21.8353
eV
Raw total energy
-21.8353
eV

Electronic Structure

Indirect band gap
0.5064
eV
Direct band gap
1.3221
eV
DOS at Fermi level
0.0217
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C2_37_spg166

Decomposition

Sr3(AlAs2)2 AlAs Al

Computed at

2019-01-30 18:23:05

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: agm002327240).

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 agm002327240
data_agm002327240
_cell_length_a     4.07883
_cell_length_b     4.07883
_cell_length_c     9.97204
_cell_angle_alpha  65.85531
_cell_angle_beta   65.85534
_cell_angle_gamma  59.99975
_cell_volume       126.64015
_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 0.00000 0.00000 0.00000 1.00000
  As1 As 0.50718 0.50718 0.23921 1.00000
  As2 As 0.49282 0.49282 0.76079 1.00000
  Al1 Al 0.09744 0.09744 0.35382 1.00000
  Al2 Al 0.90256 0.90256 0.64618 1.00000
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