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ScCoSiAu

Alexandria ALEX

Alex-ID: agm020189565 · Space group: P4/nmm (#129)

Alexandria Database API

Basic Information

Formula
ScCoSiAu
Alex-ID
agm020189565
Elements
4
Sites
8
Space group
P4/nmm (#129)
Crystal system
tetragonal
Volume
124.91
ų
Cell a
3.7185
Å
Cell b
3.7185
Å
Cell c
9.0333
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
ScCoSiAu
Sc
2.00 · 25.0%
Co
2.00 · 25.0%
Si
2.00 · 25.0%
Au
2.00 · 25.0%

Energy & Stability

Energy above hull
0.0000
eV/atom
Formation energy
-0.8094
eV/atom
Corrected total energy
-50.7508
eV
Raw total energy
-50.7508
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0077
eV
DOS at Fermi level
4.8983
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABCD_74_spg11

Decomposition

ScCoSiAu

Computed at

2024-09-25 04:22:37.066193

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: agm020189565).

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 agm020189565
data_agm020189565
_cell_length_a     3.71855
_cell_length_b     3.71855
_cell_length_c     9.03334
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       124.90928
_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 0.50000 0.75010 1.00000
  Sc2 Sc 0.50000 0.00000 0.24990 1.00000
  Co1 Co 0.00000 0.00000 0.50000 1.00000
  Co2 Co 0.50000 0.50000 0.50000 1.00000
  Si1 Si 0.00000 0.50000 0.35963 1.00000
  Si2 Si 0.50000 0.00000 0.64037 1.00000
  Au1 Au 0.50000 0.00000 0.92099 1.00000
  Au2 Au 0.00000 0.50000 0.07901 1.00000
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