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HEAS Data Platform · Materials Science Database

Sr2Sc

Alexandria ALEX

Alex-ID: agm005504827 · Space group: P-62m (#189)

Basic Information

Formula
Sr2Sc
Alex-ID
agm005504827
Elements
2
Sites
9
Space group
P-62m (#189)
Crystal system
hexagonal
Volume
378.73
ų
Cell a
10.5417
Å
Cell b
10.5417
Å
Cell c
3.9353
Å
α angle
90.00
°
β angle
90.00
°
γ angle
120.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sr2Sc
Sr
6.00 · 66.7%
Sc
3.00 · 33.3%

Energy & Stability

Energy above hull
0.3458
eV/atom
Formation energy
0.3458
eV/atom
Corrected total energy
-26.0197
eV
Raw total energy
-26.0197
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
17.7852
Total magnetisation
2.0541
μB

Additional Information

Prototype ID

AB2_46_spg189

Decomposition

Sc Sr

Computed at

2023-03-19 15:13:59.607011

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: agm005504827).

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 agm005504827
data_agm005504827
_cell_length_a     10.54172
_cell_length_b     10.54172
_cell_length_c     3.93528
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  120.00000
_cell_volume       378.72987
_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 0.29442 0.00000 0.00000 1.00000
  Sr2 Sr 0.00000 0.29442 0.00000 1.00000
  Sr3 Sr 0.70558 0.70558 0.00000 1.00000
  Sr4 Sr 0.62843 0.00000 0.50000 1.00000
  Sr5 Sr 0.00000 0.62843 0.50000 1.00000
  Sr6 Sr 0.37157 0.37157 0.50000 1.00000
  Sc1 Sc 0.33333 0.66667 0.00000 1.00000
  Sc2 Sc 0.66667 0.33333 0.00000 1.00000
  Sc3 Sc 0.00000 0.00000 0.50000 1.00000
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