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HEAS Data Platform · Materials Science Database

ScAl2Ag

Alexandria ALEX

Alex-ID: agm005679751 · Space group: Pnma (#62)

Basic Information

Formula
ScAl2Ag
Alex-ID
agm005679751
Elements
3
Sites
16
Space group
Pnma (#62)
Crystal system
orthorhombic
Volume
291.80
ų
Cell a
4.2916
Å
Cell b
6.7074
Å
Cell c
10.1370
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
ScAl2Ag
Sc
4.00 · 25.0%
Al
8.00 · 50.0%
Ag
4.00 · 25.0%

Energy & Stability

Energy above hull
0.0232
eV/atom
Formation energy
-0.3681
eV/atom
Corrected total energy
-72.5850
eV
Raw total energy
-72.5850
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0952
eV
DOS at Fermi level
2.2417
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2_8115_spg62

Decomposition

Sc2Al5Ag ScAlAg2

Computed at

2023-07-11 18:25:22.494170

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: agm005679751).

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 agm005679751
data_agm005679751
_cell_length_a     4.29158
_cell_length_b     6.70736
_cell_length_c     10.13702
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       291.79570
_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 0.75000 0.72489 0.32229 1.00000
  Sc2 Sc 0.75000 0.22489 0.17771 1.00000
  Sc3 Sc 0.25000 0.27511 0.67771 1.00000
  Sc4 Sc 0.25000 0.77511 0.82229 1.00000
  Al1 Al 0.75000 0.80024 0.03390 1.00000
  Al2 Al 0.25000 0.19976 0.96610 1.00000
  Al3 Al 0.75000 0.30024 0.46610 1.00000
  Al4 Al 0.25000 0.69976 0.53390 1.00000
  Al5 Al 0.75000 0.06935 0.83576 1.00000
  Al6 Al 0.25000 0.43065 0.33576 1.00000
  Al7 Al 0.75000 0.56935 0.66424 1.00000
  Al8 Al 0.25000 0.93065 0.16424 1.00000
  Ag1 Ag 0.25000 0.05314 0.40721 1.00000
  Ag2 Ag 0.75000 0.94686 0.59279 1.00000
  Ag3 Ag 0.25000 0.55314 0.09279 1.00000
  Ag4 Ag 0.75000 0.44686 0.90721 1.00000
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