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Li2ScAg

Alexandria ALEX

Alex-ID: agm003802011 · Space group: Imm2 (#44)

Basic Information

Formula
Li2ScAg
Alex-ID
agm003802011
Elements
3
Sites
4
Space group
Imm2 (#44)
Crystal system
orthorhombic
Volume
73.33
ų
Cell a
5.0126
Å
Cell b
5.0126
Å
Cell c
4.3670
Å
α angle
64.19
°
β angle
64.19
°
γ angle
49.61
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Li2ScAg
Ag
1.00 · 25.0%
Li
2.00 · 50.0%
Sc
1.00 · 25.0%

Energy & Stability

Energy above hull
0.1133
eV/atom
Formation energy
-0.0379
eV/atom
Corrected total energy
-13.1621
eV
Raw total energy
-13.1621
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0891
eV
DOS at Fermi level
3.7889
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2_2_spg119

Decomposition

Sc2Ag Li3Ag Sc

Computed at

2023-02-28 05:05:10.020918

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: agm003802011).

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 agm003802011
data_agm003802011
_cell_length_a     5.01255
_cell_length_b     5.01255
_cell_length_c     4.36696
_cell_angle_alpha  64.19145
_cell_angle_beta   64.19145
_cell_angle_gamma  49.60926
_cell_volume       73.33067
_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
  Ag1 Ag 0.25310 0.25310 0.24682 1.00000
  Li1 Li 0.99999 0.99999 0.00006 1.00000
  Li2 Li 0.74649 0.74649 0.75352 1.00000
  Sc1 Sc 0.50041 0.50041 0.49959 1.00000
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