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Sc4ZnOsPt2

Alexandria ALEX

Alex-ID: agm034123889 · Space group: R-3m (#166)

Alexandria Database API

Basic Information

Formula
Sc4ZnOsPt2
Alex-ID
agm034123889
Elements
4
Sites
8
Space group
R-3m (#166)
Crystal system
trigonal
Volume
141.71
ų
Cell a
8.0712
Å
Cell b
8.0712
Å
Cell c
8.0712
Å
α angle
33.38
°
β angle
33.38
°
γ angle
33.38
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sc4ZnOsPt2
Sc
4.00 · 50.0%
Zn
1.00 · 12.5%
Os
1.00 · 12.5%
Pt
2.00 · 25.0%

Energy & Stability

Energy above hull
0.0102
eV/atom
Formation energy
-0.8486
eV/atom
Corrected total energy
-56.7988
eV
Raw total energy
-56.7988
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0297
eV
DOS at Fermi level
3.6528
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D4_936_spg5

Decomposition

Sc2ZnPt Sc2OsPt

Computed at

2024-11-29 15:38:28.976943

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: agm034123889).

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 agm034123889
data_agm034123889
_cell_length_a     8.07115
_cell_length_b     8.07115
_cell_length_c     8.07115
_cell_angle_alpha  33.37804
_cell_angle_beta   33.37804
_cell_angle_gamma  33.37804
_cell_volume       141.71029
_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 0.62130 0.62130 0.62130 1.00000
  Sc2 Sc 0.12796 0.12796 0.12796 1.00000
  Sc3 Sc 0.87204 0.87204 0.87204 1.00000
  Sc4 Sc 0.37870 0.37870 0.37870 1.00000
  Zn1 Zn 0.00000 0.00000 0.00000 1.00000
  Os1 Os 0.50000 0.50000 0.50000 1.00000
  Pt1 Pt 0.25081 0.25081 0.25081 1.00000
  Pt2 Pt 0.74919 0.74919 0.74919 1.00000
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