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Sc2Ag

Alexandria ALEX

Alex-ID: agm005444299 · Space group: I4/mcm (#140)

Basic Information

Formula
Sc2Ag
Alex-ID
agm005444299
Elements
2
Sites
6
Space group
I4/mcm (#140)
Crystal system
tetragonal
Volume
135.47
ų
Cell a
5.6328
Å
Cell b
5.6328
Å
Cell c
5.6328
Å
α angle
105.56
°
β angle
105.56
°
γ angle
117.62
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sc2Ag
Sc
4.00 · 66.7%
Ag
2.00 · 33.3%

Energy & Stability

Energy above hull
0.1033
eV/atom
Formation energy
-0.0864
eV/atom
Corrected total energy
-31.5469
eV
Raw total energy
-31.5469
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0011
eV
DOS at Fermi level
9.4270
Total magnetisation
1.8497
μB

Additional Information

Prototype ID

AB2_36_spg12

Decomposition

Sc2Ag

Computed at

2023-03-21 19:39:56.612276

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: agm005444299).

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 agm005444299
data_agm005444299
_cell_length_a     5.63281
_cell_length_b     5.63281
_cell_length_c     5.63281
_cell_angle_alpha  105.55870
_cell_angle_beta   105.55870
_cell_angle_gamma  117.61635
_cell_volume       135.46688
_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 0.33730 0.16270 0.50000 1.00000
  Sc2 Sc 0.83730 0.33730 0.17460 1.00000
  Sc3 Sc 0.16270 0.66270 0.82540 1.00000
  Sc4 Sc 0.66270 0.83730 0.50000 1.00000
  Ag1 Ag 0.25000 0.25000 0.00000 1.00000
  Ag2 Ag 0.75000 0.75000 0.00000 1.00000
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