Navigation

HEAS Data Platform · Materials Science Database

Sr2Sc3

Alexandria ALEX

Alex-ID: agm005505328 · Space group: Fdd2 (#43)

Basic Information

Formula
Sr2Sc3
Alex-ID
agm005505328
Elements
2
Sites
10
Space group
Fdd2 (#43)
Crystal system
orthorhombic
Volume
335.40
ų
Cell a
10.2836
Å
Cell b
9.0747
Å
Cell c
6.7959
Å
α angle
79.36
°
β angle
60.14
°
γ angle
40.50
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sr2Sc3
Sr
4.00 · 40.0%
Sc
6.00 · 60.0%

Energy & Stability

Energy above hull
0.3744
eV/atom
Formation energy
0.3744
eV/atom
Corrected total energy
-41.0029
eV
Raw total energy
-41.0029
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0004
eV
DOS at Fermi level
19.7815
Total magnetisation
2.5435
μB

Additional Information

Prototype ID

A2B3_55_spg43

Decomposition

Sc Sr

Computed at

2023-03-20 13:00:14.353934

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: agm005505328).

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 agm005505328
data_agm005505328
_cell_length_a     10.28356
_cell_length_b     9.07465
_cell_length_c     6.79593
_cell_angle_alpha  79.35576
_cell_angle_beta   60.14162
_cell_angle_gamma  40.50262
_cell_volume       335.40159
_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 0.86981 0.23263 0.53998 1.00000
  Sr2 Sr 0.35758 0.53998 0.23263 1.00000
  Sr3 Sr 0.01737 0.38019 0.89242 1.00000
  Sr4 Sr 0.71002 0.89242 0.38019 1.00000
  Sc1 Sc 0.43518 0.76617 0.46104 1.00000
  Sc2 Sc 0.33760 0.46104 0.76617 1.00000
  Sc3 Sc 0.48383 0.81482 0.91240 1.00000
  Sc4 Sc 0.78896 0.91240 0.81482 1.00000
  Sc5 Sc 0.99983 0.00017 0.00017 1.00000
  Sc6 Sc 0.24983 0.25017 0.25017 1.00000
Get direct link