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Sc6AlAg5

Alexandria ALEX

Alex-ID: agm063887345 · Space group: Immm (#71)

Basic Information

Formula
Sc6AlAg5
Alex-ID
agm063887345
Elements
3
Sites
12
Space group
Immm (#71)
Crystal system
orthorhombic
Volume
242.45
ų
Cell a
8.4020
Å
Cell b
8.4020
Å
Cell c
8.4020
Å
α angle
146.45
°
β angle
131.72
°
γ angle
60.07
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sc6AlAg5
Sc
6.00 · 50.0%
Al
1.00 · 8.3%
Ag
5.00 · 41.7%

Energy & Stability

Energy above hull
0.0064
eV/atom
Formation energy
-0.3027
eV/atom
Corrected total energy
-59.6230
eV
Raw total energy
-59.6230
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0183
eV
DOS at Fermi level
8.3539
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB5C6_53_spg71

Decomposition

Sc3AlAg2 ScAg

Computed at

2025-02-04 07:00:47

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: agm063887345).

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 agm063887345
data_agm063887345
_cell_length_a     8.40197
_cell_length_b     8.40197
_cell_length_c     8.40197
_cell_angle_alpha  146.44646
_cell_angle_beta   131.72075
_cell_angle_gamma  60.07471
_cell_volume       242.44612
_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 0.58275 0.33295 0.24979 1.00000
  Sc2 Sc 0.08316 0.33295 0.75021 1.00000
  Sc3 Sc 0.74880 0.00000 0.74880 1.00000
  Sc4 Sc 0.25120 0.00000 0.25120 1.00000
  Sc5 Sc 0.91684 0.66705 0.24979 1.00000
  Sc6 Sc 0.41725 0.66705 0.75021 1.00000
  Al1 Al 0.00000 0.50000 0.50000 1.00000
  Ag1 Ag 0.16178 0.16178 0.00000 1.00000
  Ag2 Ag 0.33415 0.83415 0.50000 1.00000
  Ag3 Ag 0.50000 0.50000 0.00000 1.00000
  Ag4 Ag 0.66585 0.16585 0.50000 1.00000
  Ag5 Ag 0.83822 0.83822 0.00000 1.00000
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