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Sr2Li2Sc

Alexandria ALEX

Alex-ID: agm002928705 · Space group: I4/mmm (#139)

Basic Information

Formula
Sr2Li2Sc
Alex-ID
agm002928705
Elements
3
Sites
5
Space group
I4/mmm (#139)
Crystal system
tetragonal
Volume
169.82
ų
Cell a
3.9115
Å
Cell b
3.9115
Å
Cell c
11.4392
Å
α angle
80.16
°
β angle
80.16
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sr2Li2Sc
Sc
1.00 · 20.0%
Sr
2.00 · 40.0%
Li
2.00 · 40.0%

Energy & Stability

Energy above hull
0.2361
eV/atom
Formation energy
0.2361
eV/atom
Corrected total energy
-12.3575
eV
Raw total energy
-12.3575
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0007
eV
DOS at Fermi level
4.4455
Total magnetisation
0.9360
μB

Additional Information

Prototype ID

AB2C2_106_spg139

Decomposition

Sr Li Sc

Computed at

2017-06-24 00:19:28

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: agm002928705).

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 agm002928705
data_agm002928705
_cell_length_a     3.91147
_cell_length_b     3.91147
_cell_length_c     11.43919
_cell_angle_alpha  80.15590
_cell_angle_beta   80.15590
_cell_angle_gamma  90.00000
_cell_volume       169.82184
_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 0.00000 0.00000 0.00000 1.00000
  Sr1 Sr 0.38695 0.38695 0.22609 1.00000
  Sr2 Sr 0.61305 0.61305 0.77391 1.00000
  Li1 Li 0.75000 0.25000 0.50000 1.00000
  Li2 Li 0.25000 0.75000 0.50000 1.00000
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