Navigation

HEAS Data Platform · Materials Science Database

SrSc3Ag2

Alexandria ALEX

Alex-ID: agm071607199 · Space group: P6/mmm (#191)

Basic Information

Formula
SrSc3Ag2
Alex-ID
agm071607199
Elements
3
Sites
6
Space group
P6/mmm (#191)
Crystal system
hexagonal
Volume
160.49
ų
Cell a
6.3211
Å
Cell b
6.3211
Å
Cell c
4.6381
Å
α angle
90.00
°
β angle
90.00
°
γ angle
120.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
SrSc3Ag2
Sr
1.00 · 16.7%
Sc
3.00 · 50.0%
Ag
2.00 · 33.3%

Energy & Stability

Energy above hull
0.1843
eV/atom
Formation energy
-0.0149
eV/atom
Corrected total energy
-26.4761
eV
Raw total energy
-26.4761
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
8.3194
Total magnetisation
-0.0018
μB

Additional Information

Prototype ID

AB2C3_611_spg65

Decomposition

Sc2Ag Sr3Ag2 Sc

Computed at

2025-04-13 19:48:38

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: agm071607199).

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 agm071607199
data_agm071607199
_cell_length_a     6.32108
_cell_length_b     6.32108
_cell_length_c     4.63807
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  120.00000
_cell_volume       160.49130
_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 0.00000 0.00000 0.00000 1.00000
  Sc1 Sc 0.50000 0.50000 0.50000 1.00000
  Sc2 Sc 0.50000 0.00000 0.50000 1.00000
  Sc3 Sc 0.00000 0.50000 0.50000 1.00000
  Ag1 Ag 0.66667 0.33333 0.00000 1.00000
  Ag2 Ag 0.33333 0.66667 0.00000 1.00000
Get direct link