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Sc3(Al2Ag)2

Alexandria ALEX

Alex-ID: agm005607971 · Space group: C2/m (#12)

Basic Information

Formula
Sc3(Al2Ag)2
Alex-ID
agm005607971
Elements
3
Sites
9
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
169.98
ų
Cell a
4.5250
Å
Cell b
5.5581
Å
Cell c
8.4318
Å
α angle
115.97
°
β angle
90.00
°
γ angle
114.02
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sc3(Al2Ag)2
Sc
3.00 · 33.3%
Al
4.00 · 44.4%
Ag
2.00 · 22.2%

Energy & Stability

Energy above hull
0.0125
eV/atom
Formation energy
-0.4123
eV/atom
Corrected total energy
-43.3903
eV
Raw total energy
-43.3903
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
4.6780
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B3C4_272_spg12

Decomposition

Sc2Al3Ag ScAg2

Computed at

2023-06-26 17:13:08.788451

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: agm005607971).

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 agm005607971
data_agm005607971
_cell_length_a     4.52497
_cell_length_b     5.55814
_cell_length_c     8.43181
_cell_angle_alpha  115.97367
_cell_angle_beta   90.00000
_cell_angle_gamma  114.02016
_cell_volume       169.98120
_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 0.66413 0.32825 0.66721 1.00000
  Sc2 Sc 0.00000 0.00000 0.00000 1.00000
  Sc3 Sc 0.33587 0.67175 0.33279 1.00000
  Al1 Al 0.73448 0.46896 0.06826 1.00000
  Al2 Al 0.26552 0.53104 0.93174 1.00000
  Al3 Al 0.95277 0.90553 0.61990 1.00000
  Al4 Al 0.04723 0.09447 0.38010 1.00000
  Ag1 Ag 0.61487 0.22975 0.28116 1.00000
  Ag2 Ag 0.38513 0.77025 0.71884 1.00000
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