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ScAlAg

Alexandria ALEX

Alex-ID: agm005594932 · Space group: Imma (#74)

Alexandria Database API

Basic Information

Formula
ScAlAg
Alex-ID
agm005594932
Elements
3
Sites
6
Space group
Imma (#74)
Crystal system
orthorhombic
Volume
112.30
ų
Cell a
5.3948
Å
Cell b
5.3948
Å
Cell c
5.3948
Å
α angle
91.37
°
β angle
118.78
°
γ angle
119.65
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
ScAlAg
Sc
2.00 · 33.3%
Al
2.00 · 33.3%
Ag
2.00 · 33.3%

Energy & Stability

Energy above hull
0.0419
eV/atom
Formation energy
-0.3501
eV/atom
Corrected total energy
-27.9571
eV
Raw total energy
-27.9571
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0002
eV
DOS at Fermi level
4.8908
Total magnetisation
0.0005
μB

Additional Information

Prototype ID

ABC_63_spg74

Decomposition

Sc2Al3Ag ScAg2

Computed at

2023-06-16 20:53:13.276267

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: agm005594932).

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 agm005594932
data_agm005594932
_cell_length_a     5.39476
_cell_length_b     5.39476
_cell_length_c     5.39476
_cell_angle_alpha  91.36763
_cell_angle_beta   118.78269
_cell_angle_gamma  119.64626
_cell_volume       112.29605
_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 0.25000 0.11954 0.86954 1.00000
  Sc2 Sc 0.75000 0.88046 0.13046 1.00000
  Al1 Al 0.00000 0.50000 0.50000 1.00000
  Al2 Al 0.50000 0.00000 0.50000 1.00000
  Ag1 Ag 0.50000 0.50000 0.50000 1.00000
  Ag2 Ag 0.00000 0.50000 0.00000 1.00000
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