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Sr2ScAg3

Alexandria ALEX

Alex-ID: agm017188930 · Space group: Cmmm (#65)

Basic Information

Formula
Sr2ScAg3
Alex-ID
agm017188930
Elements
3
Sites
12
Space group
Cmmm (#65)
Crystal system
orthorhombic
Volume
319.60
ų
Cell a
8.4288
Å
Cell b
8.4288
Å
Cell c
7.5908
Å
α angle
90.00
°
β angle
90.00
°
γ angle
143.66
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sr2ScAg3
Sr
4.00 · 33.3%
Sc
2.00 · 16.7%
Ag
6.00 · 50.0%

Energy & Stability

Energy above hull
0.0940
eV/atom
Formation energy
-0.2056
eV/atom
Corrected total energy
-38.9960
eV
Raw total energy
-38.9960
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0080
eV
DOS at Fermi level
9.6482
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3_229_spg2

Decomposition

ScAg SrAg

Computed at

2025-04-14 07:48:19

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: agm017188930).

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 agm017188930
data_agm017188930
_cell_length_a     8.42883
_cell_length_b     8.42883
_cell_length_c     7.59081
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  143.65653
_cell_volume       319.59663
_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 0.50000 1.00000
  Sr2 Sr 0.00000 0.00000 0.00000 1.00000
  Sr3 Sr 0.33318 0.66682 0.00000 1.00000
  Sr4 Sr 0.66682 0.33318 0.00000 1.00000
  Sc1 Sc 0.33105 0.66895 0.50000 1.00000
  Sc2 Sc 0.66895 0.33105 0.50000 1.00000
  Ag1 Ag 0.82068 0.17932 0.29758 1.00000
  Ag2 Ag 0.50000 0.50000 0.72497 1.00000
  Ag3 Ag 0.17932 0.82068 0.70242 1.00000
  Ag4 Ag 0.82068 0.17932 0.70242 1.00000
  Ag5 Ag 0.17932 0.82068 0.29758 1.00000
  Ag6 Ag 0.50000 0.50000 0.27503 1.00000
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