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YScAg

Alexandria ALEX

Alex-ID: agm005644756 · Space group: Amm2 (#38)

Basic Information

Formula
YScAg
Alex-ID
agm005644756
Elements
3
Sites
18
Space group
Amm2 (#38)
Crystal system
orthorhombic
Volume
447.96
ų
Cell a
8.7677
Å
Cell b
8.8999
Å
Cell c
8.8999
Å
α angle
50.24
°
β angle
60.49
°
γ angle
60.49
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
YScAg
Y
6.00 · 33.3%
Sc
6.00 · 33.3%
Ag
6.00 · 33.3%

Energy & Stability

Energy above hull
0.0960
eV/atom
Formation energy
-0.1238
eV/atom
Corrected total energy
-96.1031
eV
Raw total energy
-96.1031
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0038
eV
DOS at Fermi level
26.4725
Total magnetisation
4.1473
μB

Additional Information

Prototype ID

ABC_7266_spg189

Decomposition

Sc YAg

Computed at

2023-06-18 11:32:10.671615

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: agm005644756).

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 agm005644756
data_agm005644756
_cell_length_a     8.76774
_cell_length_b     8.89986
_cell_length_c     8.89986
_cell_angle_alpha  50.24203
_cell_angle_beta   60.48986
_cell_angle_gamma  60.48986
_cell_volume       447.95574
_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
  Y1 Y 0.14899 0.04489 0.54489 1.00000
  Y2 Y 0.73877 0.95511 0.45511 1.00000
  Y3 Y 0.36279 0.74983 0.24983 1.00000
  Y4 Y 0.36244 0.25017 0.75017 1.00000
  Y5 Y 0.73851 0.45526 0.95526 1.00000
  Y6 Y 0.14902 0.54474 0.04474 1.00000
  Sc1 Sc 0.02755 1.00000 1.00000 1.00000
  Sc2 Sc 0.02755 0.50000 0.50000 1.00000
  Sc3 Sc 0.74745 0.37556 0.37586 1.00000
  Sc4 Sc 0.49887 0.62444 0.62414 1.00000
  Sc5 Sc 0.49887 0.12414 0.12444 1.00000
  Sc6 Sc 0.74745 0.87586 0.87556 1.00000
  Ag1 Ag 0.77160 0.25005 0.75005 1.00000
  Ag2 Ag 0.77171 0.74995 0.24995 1.00000
  Ag3 Ag 0.07422 0.16733 0.16824 1.00000
  Ag4 Ag 0.40979 0.83267 0.83176 1.00000
  Ag5 Ag 0.40979 0.33176 0.33267 1.00000
  Ag6 Ag 0.07422 0.66824 0.66733 1.00000
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