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Sc3Ag2

Alexandria ALEX

Alex-ID: agm005505736 · Space group: Fdd2 (#43)

Basic Information

Formula
Sc3Ag2
Alex-ID
agm005505736
Elements
2
Sites
10
Space group
Fdd2 (#43)
Crystal system
orthorhombic
Volume
209.86
ų
Cell a
8.9194
Å
Cell b
7.9270
Å
Cell c
5.7382
Å
α angle
79.74
°
β angle
60.99
°
γ angle
39.28
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sc3Ag2
Sc
6.00 · 60.0%
Ag
4.00 · 40.0%

Energy & Stability

Energy above hull
0.1283
eV/atom
Formation energy
-0.0959
eV/atom
Corrected total energy
-50.3531
eV
Raw total energy
-50.3531
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0007
eV
DOS at Fermi level
14.8991
Total magnetisation
0.0047
μB

Additional Information

Prototype ID

A2B3_55_spg43

Decomposition

Sc2Ag ScAg

Computed at

2023-03-20 12:54:44.980675

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: agm005505736).

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 agm005505736
data_agm005505736
_cell_length_a     8.91936
_cell_length_b     7.92697
_cell_length_c     5.73816
_cell_angle_alpha  79.73700
_cell_angle_beta   60.98791
_cell_angle_gamma  39.27509
_cell_volume       209.85944
_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
  Sc1 Sc 0.32448 0.46688 0.72067 1.00000
  Sc2 Sc 0.48797 0.72067 0.46688 1.00000
  Sc3 Sc 0.78312 0.92552 0.76203 1.00000
  Sc4 Sc 0.52933 0.76203 0.92552 1.00000
  Sc5 Sc 0.90858 0.09142 0.09142 1.00000
  Sc6 Sc 0.15858 0.34142 0.34142 1.00000
  Ag1 Ag 0.35490 0.54545 0.17558 1.00000
  Ag2 Ag 0.92406 0.17558 0.54545 1.00000
  Ag3 Ag 0.70455 0.89510 0.32594 1.00000
  Ag4 Ag 0.07442 0.32594 0.89510 1.00000
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