Navigation

HEAS Data Platform · Materials Science Database

Sc3AlO

Alexandria ALEX

Alex-ID: agm003129554 · Space group: C2/m (#12)

Alexandria Database API

Basic Information

Formula
Sc3AlO
Alex-ID
agm003129554
Elements
3
Sites
10
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
207.92
ų
Cell a
22.3229
Å
Cell b
9.4667
Å
Cell c
9.4667
Å
α angle
159.71
°
β angle
159.90
°
γ angle
20.10
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sc3AlO
Sc
6.00 · 60.0%
Al
2.00 · 20.0%
O
2.00 · 20.0%

Energy & Stability

Energy above hull
0.3647
eV/atom
Formation energy
-1.2385
eV/atom
Corrected total energy
-67.7815
eV
Raw total energy
-66.3769
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0046
eV
DOS at Fermi level
8.1163
Total magnetisation
1.2633
μB

Additional Information

Prototype ID

ABC3_3627_spg12

Decomposition

Sc3AlO

Computed at

2016-02-20 00:55:18

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: agm003129554).

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 agm003129554
data_agm003129554
_cell_length_a     22.32288
_cell_length_b     9.46671
_cell_length_c     9.46671
_cell_angle_alpha  159.70978
_cell_angle_beta   159.90320
_cell_angle_gamma  20.09680
_cell_volume       207.92173
_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
  Sc1 Sc 0.26243 0.77549 0.22451 1.00000
  Sc2 Sc 0.73757 0.22451 0.77549 1.00000
  Sc3 Sc 0.17368 0.23160 0.76840 1.00000
  Sc4 Sc 0.82632 0.76840 0.23160 1.00000
  Sc5 Sc 0.39357 0.80815 0.19185 1.00000
  Sc6 Sc 0.60643 0.19185 0.80815 1.00000
  Al1 Al 0.00543 0.80096 0.19904 1.00000
  Al2 Al 0.99457 0.19904 0.80096 1.00000
  O1 O 0.56366 0.12526 0.87474 1.00000
  O2 O 0.43634 0.87474 0.12526 1.00000
Get direct link