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Sc5Sb2Au

Alexandria ALEX

Alex-ID: agm006004130 · Space group: Pbam (#55)

Basic Information

Formula
Sc5Sb2Au
Alex-ID
agm006004130
Elements
3
Sites
16
Space group
Pbam (#55)
Crystal system
orthorhombic
Volume
367.59
ų
Cell a
4.4520
Å
Cell b
7.3019
Å
Cell c
11.3076
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sc5Sb2Au
Sc
10.00 · 62.5%
Sb
4.00 · 25.0%
Au
2.00 · 12.5%

Energy & Stability

Energy above hull
0.0761
eV/atom
Formation energy
-0.7280
eV/atom
Corrected total energy
-98.0081
eV
Raw total energy
-98.0081
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0035
eV
DOS at Fermi level
17.0342
Total magnetisation
0.0043
μB

Additional Information

Prototype ID

AB2C5_138_spg55

Decomposition

Sc2Au Sc5Sb3 ScAu

Computed at

2023-09-04 06:09:28

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: agm006004130).

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 agm006004130
data_agm006004130
_cell_length_a     4.45196
_cell_length_b     7.30191
_cell_length_c     11.30759
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       367.58549
_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 0.50000 1.00000
  Sc2 Sc 0.00000 0.50000 0.00000 1.00000
  Sc3 Sc 0.00000 0.84490 0.22135 1.00000
  Sc4 Sc 0.00000 0.15510 0.77865 1.00000
  Sc5 Sc 0.00000 0.65510 0.72135 1.00000
  Sc6 Sc 0.00000 0.34490 0.27865 1.00000
  Sc7 Sc 0.50000 0.69203 0.43277 1.00000
  Sc8 Sc 0.50000 0.30797 0.56723 1.00000
  Sc9 Sc 0.50000 0.80797 0.93277 1.00000
  Sc10 Sc 0.50000 0.19203 0.06723 1.00000
  Sb1 Sb 0.50000 0.57269 0.17126 1.00000
  Sb2 Sb 0.50000 0.42731 0.82874 1.00000
  Sb3 Sb 0.50000 0.92731 0.67126 1.00000
  Sb4 Sb 0.50000 0.07269 0.32874 1.00000
  Au1 Au 0.00000 0.50000 0.50000 1.00000
  Au2 Au 0.00000 0.00000 0.00000 1.00000
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