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Sr2Sc

Alexandria ALEX

Alex-ID: agm005461063 · Space group: C2/m (#12)

Basic Information

Formula
Sr2Sc
Alex-ID
agm005461063
Elements
2
Sites
6
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
249.21
ų
Cell a
7.0981
Å
Cell b
7.0981
Å
Cell c
9.8316
Å
α angle
69.45
°
β angle
69.45
°
γ angle
32.72
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sr2Sc
Sr
4.00 · 66.7%
Sc
2.00 · 33.3%

Energy & Stability

Energy above hull
0.2194
eV/atom
Formation energy
0.2194
eV/atom
Corrected total energy
-18.1046
eV
Raw total energy
-18.1046
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0166
eV
DOS at Fermi level
8.2063
Total magnetisation
0.0032
μB

Additional Information

Prototype ID

AB2_4_spg12

Decomposition

Sc Sr

Computed at

2023-03-21 21:02:34.227111

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: agm005461063).

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 agm005461063
data_agm005461063
_cell_length_a     7.09812
_cell_length_b     7.09812
_cell_length_c     9.83163
_cell_angle_alpha  69.45301
_cell_angle_beta   69.45301
_cell_angle_gamma  32.72203
_cell_volume       249.21178
_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 0.48400 0.48400 0.20553 1.00000
  Sr2 Sr 0.83424 0.83424 0.61288 1.00000
  Sr3 Sr 0.16576 0.16576 0.38712 1.00000
  Sr4 Sr 0.51600 0.51600 0.79447 1.00000
  Sc1 Sc 0.18938 0.18938 0.93921 1.00000
  Sc2 Sc 0.81062 0.81062 0.06079 1.00000
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