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Sc5Ag4

Alexandria ALEX

Alex-ID: agm005504819 · Space group: I4/mmm (#139)

Basic Information

Formula
Sc5Ag4
Alex-ID
agm005504819
Elements
2
Sites
9
Space group
I4/mmm (#139)
Crystal system
tetragonal
Volume
185.29
ų
Cell a
6.7985
Å
Cell b
6.7985
Å
Cell c
6.7985
Å
α angle
96.30
°
β angle
96.30
°
γ angle
141.32
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sc5Ag4
Sc
5.00 · 55.6%
Ag
4.00 · 44.4%

Energy & Stability

Energy above hull
0.1727
eV/atom
Formation energy
-0.0744
eV/atom
Corrected total energy
-43.7322
eV
Raw total energy
-43.7322
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
12.7253
Total magnetisation
2.0836
μB

Additional Information

Prototype ID

A4B5_47_spg71

Decomposition

Sc2Ag ScAg

Computed at

2023-03-19 15:06:37.064619

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: agm005504819).

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 agm005504819
data_agm005504819
_cell_length_a     6.79854
_cell_length_b     6.79854
_cell_length_c     6.79854
_cell_angle_alpha  96.29574
_cell_angle_beta   96.29574
_cell_angle_gamma  141.32279
_cell_volume       185.29207
_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 0.00000 0.00000 0.00000 1.00000
  Sc2 Sc 0.32876 0.32876 0.65753 1.00000
  Sc3 Sc 0.32876 0.67124 0.00000 1.00000
  Sc4 Sc 0.67124 0.32876 0.00000 1.00000
  Sc5 Sc 0.67124 0.67124 0.34247 1.00000
  Ag1 Ag 0.00000 0.33395 0.33395 1.00000
  Ag2 Ag 0.00000 0.66605 0.66605 1.00000
  Ag3 Ag 0.33395 0.00000 0.33395 1.00000
  Ag4 Ag 0.66605 0.00000 0.66605 1.00000
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