Navigation

HEAS Data Platform · Materials Science Database

SrYAl

Alexandria ALEX

Alex-ID: agm003035005 · Space group: C2/m (#12)

Basic Information

Formula
SrYAl
Alex-ID
agm003035005
Elements
3
Sites
6
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
197.81
ų
Cell a
3.6184
Å
Cell b
5.0571
Å
Cell c
10.9781
Å
α angle
93.35
°
β angle
99.45
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
SrYAl
Y
2.00 · 33.3%
Sr
2.00 · 33.3%
Al
2.00 · 33.3%

Energy & Stability

Energy above hull
0.1751
eV/atom
Formation energy
-0.1176
eV/atom
Corrected total energy
-24.5018
eV
Raw total energy
-24.5018
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0268
eV
DOS at Fermi level
4.3168
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC_284_spg63

Decomposition

YAl Sr

Computed at

2015-04-24 12:16:47

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: agm003035005).

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 agm003035005
data_agm003035005
_cell_length_a     3.61844
_cell_length_b     5.05706
_cell_length_c     10.97812
_cell_angle_alpha  93.35332
_cell_angle_beta   99.45047
_cell_angle_gamma  89.99832
_cell_volume       197.81008
_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
  Y1 Y 0.74800 0.36137 0.48116 1.00000
  Y2 Y 0.87995 0.78651 0.74630 1.00000
  Sr1 Sr 0.99897 0.30893 0.98588 1.00000
  Sr2 Sr 0.62851 0.83892 0.24154 1.00000
  Al1 Al 0.26448 0.87663 0.51433 1.00000
  Al2 Al 0.36344 0.27122 0.71310 1.00000
Get direct link