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Sr3(ScAg4)2

Alexandria ALEX

Alex-ID: agm010242543 · Space group: P-1 (#2)

Basic Information

Formula
Sr3(ScAg4)2
Alex-ID
agm010242543
Elements
3
Sites
13
Space group
P-1 (#2)
Crystal system
triclinic
Volume
325.28
ų
Cell a
5.8680
Å
Cell b
7.3437
Å
Cell c
8.3780
Å
α angle
110.60
°
β angle
88.51
°
γ angle
105.18
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sr3(ScAg4)2
Sr
3.00 · 23.1%
Sc
2.00 · 15.4%
Ag
8.00 · 61.5%

Energy & Stability

Energy above hull
0.1785
eV/atom
Formation energy
-0.1196
eV/atom
Corrected total energy
-42.0958
eV
Raw total energy
-42.0958
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0123
eV
DOS at Fermi level
8.2788
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B3C8_368_spg2

Decomposition

SrAg2 ScAg2 SrAg

Computed at

2024-06-01 14:20:55.140742

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: agm010242543).

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 agm010242543
data_agm010242543
_cell_length_a     5.86796
_cell_length_b     7.34371
_cell_length_c     8.37800
_cell_angle_alpha  110.60075
_cell_angle_beta   88.51129
_cell_angle_gamma  105.17604
_cell_volume       325.28369
_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 0.70031 0.40441 0.09700 1.00000
  Sr3 Sr 0.29969 0.59559 0.90300 1.00000
  Sc1 Sc 0.35694 0.25948 0.45497 1.00000
  Sc2 Sc 0.64306 0.74052 0.54503 1.00000
  Ag1 Ag 0.74795 0.48438 0.72509 1.00000
  Ag2 Ag 0.25205 0.51562 0.27491 1.00000
  Ag3 Ag 0.12805 0.71701 0.60633 1.00000
  Ag4 Ag 0.87195 0.28299 0.39367 1.00000
  Ag5 Ag 0.03575 0.85796 0.32785 1.00000
  Ag6 Ag 0.54804 0.90355 0.27926 1.00000
  Ag7 Ag 0.45196 0.09645 0.72074 1.00000
  Ag8 Ag 0.96425 0.14204 0.67215 1.00000
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