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SrAlCrSiO6

Alexandria ALEX

Alex-ID: agm011599861 · Space group: C2 (#5)

Alexandria Database API

Basic Information

Formula
SrAlCrSiO6
Alex-ID
agm011599861
Elements
5
Sites
20
Space group
C2 (#5)
Crystal system
monoclinic
Volume
238.72
ų
Cell a
6.7423
Å
Cell b
6.7423
Å
Cell c
5.4768
Å
α angle
78.44
°
β angle
78.44
°
γ angle
85.15
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
SrAlCrSiO6
Sr
2.00 · 10.0%
Al
2.00 · 10.0%
Cr
2.00 · 10.0%
Si
2.00 · 10.0%
O
12.00 · 60.0%

Energy & Stability

Energy above hull
0.0328
eV/atom
Formation energy
-3.1471
eV/atom
Corrected total energy
-163.4031
eV
Raw total energy
-150.9497
eV

Electronic Structure

Indirect band gap
2.2617
eV
Direct band gap
2.2617
eV
DOS at Fermi level
0.0000
Total magnetisation
5.9971
μB

Additional Information

Prototype ID

ABCDE6_39_spg5

Decomposition

SrAl2(SiO4)2 SrSiO3 Sr2Al2SiO7 Cr2O3

Computed at

2024-04-23 08:55:58.774131

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: agm011599861).

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 agm011599861
data_agm011599861
_cell_length_a     6.74230
_cell_length_b     6.74230
_cell_length_c     5.47683
_cell_angle_alpha  78.44400
_cell_angle_beta   78.44400
_cell_angle_gamma  85.14628
_cell_volume       238.72150
_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 0.69021 0.30979 0.00000 1.00000
  Sr2 Sr 0.31091 0.68909 0.50000 1.00000
  Al1 Al 0.61917 0.80847 0.95519 1.00000
  Al2 Al 0.19153 0.38083 0.04481 1.00000
  Cr1 Cr 0.08986 0.91014 0.00000 1.00000
  Cr2 Cr 0.90916 0.09084 0.50000 1.00000
  Si1 Si 0.38168 0.19738 0.54149 1.00000
  Si2 Si 0.80262 0.61832 0.45851 1.00000
  O1 O 0.81732 0.97942 0.86984 1.00000
  O2 O 0.02058 0.18268 0.13016 1.00000
  O3 O 0.19417 0.03662 0.61815 1.00000
  O4 O 0.96338 0.80583 0.38185 1.00000
  O5 O 0.37165 0.89414 0.05864 1.00000
  O6 O 0.10586 0.62835 0.94136 1.00000
  O7 O 0.61102 0.10049 0.46128 1.00000
  O8 O 0.89951 0.38898 0.53872 1.00000
  O9 O 0.63901 0.65994 0.71532 1.00000
  O10 O 0.34006 0.36099 0.28468 1.00000
  O11 O 0.36961 0.32729 0.76828 1.00000
  O12 O 0.67271 0.63039 0.23172 1.00000
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