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Sr(Sc2Au)4

Alexandria ALEX

Alex-ID: agm097807065 · Space group: Pm (#6)

Basic Information

Formula
Sr(Sc2Au)4
Alex-ID
agm097807065
Elements
3
Sites
13
Space group
Pm (#6)
Crystal system
monoclinic
Volume
307.93
ų
Cell a
8.2882
Å
Cell b
4.7210
Å
Cell c
8.3748
Å
α angle
90.00
°
β angle
110.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sr(Sc2Au)4
Sr
1.00 · 7.7%
Sc
8.00 · 61.5%
Au
4.00 · 30.8%

Energy & Stability

Energy above hull
0.1577
eV/atom
Formation energy
-0.4419
eV/atom
Corrected total energy
-71.1957
eV
Raw total energy
-71.1957
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0312
eV
DOS at Fermi level
14.6304
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB4C8_692_spg1

Decomposition

Sc2Au Sr

Computed at

2025-06-18 10:55:10

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: agm097807065).

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 agm097807065
data_agm097807065
_cell_length_a     8.28823
_cell_length_b     4.72096
_cell_length_c     8.37475
_cell_angle_alpha  90.00000
_cell_angle_beta   110.00090
_cell_angle_gamma  90.00000
_cell_volume       307.92663
_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
  Sr1 Sr 0.78668 0.50000 0.86801 1.00000
  Sc1 Sc 0.84804 0.00000 0.23974 1.00000
  Sc2 Sc 0.42261 0.00000 0.19251 1.00000
  Sc3 Sc 0.23294 0.00000 0.50511 1.00000
  Sc4 Sc 0.94771 0.00000 0.66447 1.00000
  Sc5 Sc 0.16893 0.50000 0.23636 1.00000
  Sc6 Sc 0.66600 0.50000 0.42297 1.00000
  Sc7 Sc 0.49587 0.00000 0.86065 1.00000
  Sc8 Sc 0.21369 0.50000 0.85183 1.00000
  Au1 Au 0.06821 0.00000 0.03252 1.00000
  Au2 Au 0.54506 0.50000 0.07546 1.00000
  Au3 Au 0.58224 0.00000 0.55172 1.00000
  Au4 Au 0.02204 0.50000 0.49866 1.00000
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