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ScAg2

Alexandria ALEX

Alex-ID: agm005448702 · Space group: P-3m1 (#164)

Basic Information

Formula
ScAg2
Alex-ID
agm005448702
Elements
2
Sites
6
Space group
P-3m1 (#164)
Crystal system
trigonal
Volume
116.00
ų
Cell a
4.7764
Å
Cell b
4.7764
Å
Cell c
5.8702
Å
α angle
90.02
°
β angle
90.02
°
γ angle
60.02
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
ScAg2
Sc
2.00 · 33.3%
Ag
4.00 · 66.7%

Energy & Stability

Energy above hull
0.0996
eV/atom
Formation energy
-0.1937
eV/atom
Corrected total energy
-25.2301
eV
Raw total energy
-25.2301
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0008
eV
DOS at Fermi level
4.5474
Total magnetisation
-0.0004
μB

Additional Information

Prototype ID

AB2_2018_spg194

Decomposition

ScAg2

Computed at

2023-03-22 21:57:44.434932

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: agm005448702).

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 agm005448702
data_agm005448702
_cell_length_a     4.77642
_cell_length_b     4.77642
_cell_length_c     5.87025
_cell_angle_alpha  90.02090
_cell_angle_beta   90.02090
_cell_angle_gamma  60.01834
_cell_volume       116.00366
_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 0.33332 0.33332 0.29766 1.00000
  Sc2 Sc 0.66668 0.66668 0.70234 1.00000
  Ag1 Ag 0.33341 0.33341 0.79443 1.00000
  Ag2 Ag 0.00000 0.00000 0.00000 1.00000
  Ag3 Ag 0.66659 0.66659 0.20557 1.00000
  Ag4 Ag 0.00000 0.00000 0.50000 1.00000
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