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Sr3Sc2Ag7

Alexandria ALEX

Alex-ID: agm101685204 · Space group: R-3m (#166)

Basic Information

Formula
Sr3Sc2Ag7
Alex-ID
agm101685204
Elements
3
Sites
12
Space group
R-3m (#166)
Crystal system
trigonal
Volume
298.62
ų
Cell a
9.8385
Å
Cell b
9.8385
Å
Cell c
9.8385
Å
α angle
36.30
°
β angle
36.30
°
γ angle
36.30
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sr3Sc2Ag7
Sr
3.00 · 25.0%
Sc
2.00 · 16.7%
Ag
7.00 · 58.3%

Energy & Stability

Energy above hull
0.1156
eV/atom
Formation energy
-0.1867
eV/atom
Corrected total energy
-39.9308
eV
Raw total energy
-39.9308
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
8.4774
Total magnetisation
0.0020
μB

Additional Information

Prototype ID

A2B3C7_3_spg166

Decomposition

ScAg2 SrAg

Computed at

2025-05-17 11:49:51

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: agm101685204).

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 agm101685204
data_agm101685204
_cell_length_a     9.83850
_cell_length_b     9.83850
_cell_length_c     9.83850
_cell_angle_alpha  36.29522
_cell_angle_beta   36.29522
_cell_angle_gamma  36.29522
_cell_volume       298.62139
_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
  Sr2 Sr 0.86150 0.86150 0.86150 1.00000
  Sr3 Sr 0.13850 0.13850 0.13850 1.00000
  Sc1 Sc 0.66765 0.66765 0.66765 1.00000
  Sc2 Sc 0.33235 0.33235 0.33235 1.00000
  Ag1 Ag 0.50000 0.50000 0.50000 1.00000
  Ag2 Ag 0.41585 0.41585 0.92018 1.00000
  Ag3 Ag 0.92018 0.41585 0.41585 1.00000
  Ag4 Ag 0.41585 0.92018 0.41585 1.00000
  Ag5 Ag 0.58415 0.58415 0.07982 1.00000
  Ag6 Ag 0.58415 0.07982 0.58415 1.00000
  Ag7 Ag 0.07982 0.58415 0.58415 1.00000
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