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Sc4AgOsAu2

Alexandria ALEX

Alex-ID: agm040286790 · Space group: Pmmm (#47)

Alexandria Database API

Basic Information

Formula
Sc4AgOsAu2
Alex-ID
agm040286790
Elements
4
Sites
8
Space group
Pmmm (#47)
Crystal system
orthorhombic
Volume
152.02
ų
Cell a
3.2735
Å
Cell b
6.7651
Å
Cell c
6.8647
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sc4AgOsAu2
Sc
4.00 · 50.0%
Ag
1.00 · 12.5%
Os
1.00 · 12.5%
Au
2.00 · 25.0%

Energy & Stability

Energy above hull
0.0235
eV/atom
Formation energy
-0.6047
eV/atom
Corrected total energy
-50.7995
eV
Raw total energy
-50.7995
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
5.3395
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D4_847_spg6

Decomposition

Sc2AgOs ScAu

Computed at

2025-03-09 06:17:26

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: agm040286790).

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 agm040286790
data_agm040286790
_cell_length_a     3.27351
_cell_length_b     6.76509
_cell_length_c     6.86472
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       152.02334
_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 0.50000 0.23926 0.26431 1.00000
  Sc2 Sc 0.50000 0.76074 0.73569 1.00000
  Sc3 Sc 0.50000 0.23926 0.73569 1.00000
  Sc4 Sc 0.50000 0.76074 0.26431 1.00000
  Ag1 Ag 0.00000 0.00000 0.00000 1.00000
  Os1 Os 0.00000 0.00000 0.50000 1.00000
  Au1 Au 0.00000 0.50000 0.50000 1.00000
  Au2 Au 0.00000 0.50000 0.00000 1.00000
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