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Sc3Ga3Ag2

Alexandria ALEX

Alex-ID: agm005580147 · Space group: Cmcm (#63)

Basic Information

Formula
Sc3Ga3Ag2
Alex-ID
agm005580147
Elements
3
Sites
16
Space group
Cmcm (#63)
Crystal system
orthorhombic
Volume
308.90
ų
Cell a
4.2988
Å
Cell b
5.6992
Å
Cell c
13.6136
Å
α angle
90.00
°
β angle
90.00
°
γ angle
112.16
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sc3Ga3Ag2
Sc
6.00 · 37.5%
Ga
6.00 · 37.5%
Ag
4.00 · 25.0%

Energy & Stability

Energy above hull
0.0431
eV/atom
Formation energy
-0.4466
eV/atom
Corrected total energy
-74.7155
eV
Raw total energy
-74.7155
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0492
eV
DOS at Fermi level
8.8482
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B3C3_10_spg63

Decomposition

Sc2Ga2Ag ScAg2 Sc3Ga5

Computed at

2023-06-06 05:55:06.591148

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: agm005580147).

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 agm005580147
data_agm005580147
_cell_length_a     4.29880
_cell_length_b     5.69919
_cell_length_c     13.61357
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  112.15676
_cell_volume       308.89911
_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 0.92666 0.85332 0.38803 1.00000
  Sc2 Sc 0.07334 0.14668 0.88803 1.00000
  Sc3 Sc 0.92666 0.85332 0.11197 1.00000
  Sc4 Sc 0.07334 0.14668 0.61197 1.00000
  Sc5 Sc 0.66983 0.33966 0.25000 1.00000
  Sc6 Sc 0.33017 0.66034 0.75000 1.00000
  Ga1 Ga 0.59792 0.19584 0.44924 1.00000
  Ga2 Ga 0.40208 0.80416 0.94924 1.00000
  Ga3 Ga 0.59792 0.19584 0.05076 1.00000
  Ga4 Ga 0.40208 0.80416 0.55076 1.00000
  Ga5 Ga 0.38075 0.76150 0.25000 1.00000
  Ga6 Ga 0.61925 0.23850 0.75000 1.00000
  Ag1 Ag 0.77872 0.55745 0.90586 1.00000
  Ag2 Ag 0.22128 0.44255 0.40586 1.00000
  Ag3 Ag 0.77872 0.55745 0.59414 1.00000
  Ag4 Ag 0.22128 0.44255 0.09414 1.00000
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