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Sc6OsPd2Pt3

Alexandria ALEX

Alex-ID: agm034341851 · Space group: Immm (#71)

Basic Information

Formula
Sc6OsPd2Pt3
Alex-ID
agm034341851
Elements
4
Sites
12
Space group
Immm (#71)
Crystal system
orthorhombic
Volume
212.56
ų
Cell a
8.0842
Å
Cell b
8.0842
Å
Cell c
8.0842
Å
α angle
146.35
°
β angle
132.90
°
γ angle
59.12
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sc6OsPd2Pt3
Sc
6.00 · 50.0%
Os
1.00 · 8.3%
Pd
2.00 · 16.7%
Pt
3.00 · 25.0%

Energy & Stability

Energy above hull
0.0122
eV/atom
Formation energy
-1.0091
eV/atom
Corrected total energy
-89.9774
eV
Raw total energy
-89.9774
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0355
eV
DOS at Fermi level
4.9753
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3D6_242_spg12

Decomposition

Sc8OsPd4Pt3 Sc4OsPt3

Computed at

2024-11-02 23:34:00.577584

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: agm034341851).

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 agm034341851
data_agm034341851
_cell_length_a     8.08418
_cell_length_b     8.08418
_cell_length_c     8.08418
_cell_angle_alpha  146.35211
_cell_angle_beta   132.90425
_cell_angle_gamma  59.12054
_cell_volume       212.56174
_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 0.91133 0.16399 0.74734 1.00000
  Sc2 Sc 0.58335 0.83601 0.74734 1.00000
  Sc3 Sc 0.08867 0.83601 0.25266 1.00000
  Sc4 Sc 0.25501 0.50000 0.75501 1.00000
  Sc5 Sc 0.74499 0.50000 0.24499 1.00000
  Sc6 Sc 0.41665 0.16399 0.25266 1.00000
  Os1 Os 0.50000 0.00000 0.50000 1.00000
  Pd1 Pd 0.17021 0.67021 0.50000 1.00000
  Pd2 Pd 0.82979 0.32979 0.50000 1.00000
  Pt1 Pt 0.00000 0.00000 0.00000 1.00000
  Pt2 Pt 0.66600 0.66600 0.00000 1.00000
  Pt3 Pt 0.33400 0.33400 0.00000 1.00000
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