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LiSc2(AgO2)2

Alexandria ALEX

Alex-ID: agm005259980 · Space group: P3m1 (#156)

Basic Information

Formula
LiSc2(AgO2)2
Alex-ID
agm005259980
Elements
4
Sites
9
Space group
P3m1 (#156)
Crystal system
trigonal
Volume
125.36
ų
Cell a
3.1738
Å
Cell b
3.1738
Å
Cell c
14.3667
Å
α angle
89.79
°
β angle
89.79
°
γ angle
60.03
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
LiSc2(AgO2)2
Li
1.00 · 11.1%
Sc
2.00 · 22.2%
Ag
2.00 · 22.2%
O
4.00 · 44.4%

Energy & Stability

Energy above hull
0.1730
eV/atom
Formation energy
-2.4797
eV/atom
Corrected total energy
-62.4295
eV
Raw total energy
-59.6203
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
0.4773
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C2D4_454_spg156

Decomposition

LiScO2 ScAgO2 Ag

Computed at

2023-04-21 03:28:38.244541

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: agm005259980).

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 agm005259980
data_agm005259980
_cell_length_a     3.17377
_cell_length_b     3.17377
_cell_length_c     14.36666
_cell_angle_alpha  89.79265
_cell_angle_beta   89.79265
_cell_angle_gamma  60.02766
_cell_volume       125.35847
_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
  Li1 Li 0.30998 0.30998 0.62896 1.00000
  Sc1 Sc 0.98161 0.98161 0.02314 1.00000
  Sc2 Sc 0.97695 0.97695 0.46336 1.00000
  Ag1 Ag 0.31266 0.31266 0.24488 1.00000
  Ag2 Ag 0.64758 0.64758 0.79453 1.00000
  O1 O 0.64281 0.64281 0.54700 1.00000
  O2 O 0.31420 0.31420 0.10086 1.00000
  O3 O 0.64898 0.64898 0.95339 1.00000
  O4 O 0.31106 0.31106 0.39493 1.00000
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