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Sc6ZnPt5

Alexandria ALEX

Alex-ID: agm006070331 · Space group: Immm (#71)

Basic Information

Formula
Sc6ZnPt5
Alex-ID
agm006070331
Elements
3
Sites
12
Space group
Immm (#71)
Crystal system
orthorhombic
Volume
216.95
ų
Cell a
4.6853
Å
Cell b
6.5541
Å
Cell c
8.1328
Å
α angle
113.76
°
β angle
106.74
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sc6ZnPt5
Sc
6.00 · 50.0%
Zn
1.00 · 8.3%
Pt
5.00 · 41.7%

Energy & Stability

Energy above hull
0.0044
eV/atom
Formation energy
-1.0916
eV/atom
Corrected total energy
-82.8069
eV
Raw total energy
-82.8069
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0471
eV
DOS at Fermi level
7.8004
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB5C6_53_spg71

Decomposition

Sc5ZnPt4 ScPt

Computed at

2023-09-06 04:40:12.675944

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: agm006070331).

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 agm006070331
data_agm006070331
_cell_length_a     4.68531
_cell_length_b     6.55412
_cell_length_c     8.13281
_cell_angle_alpha  113.76259
_cell_angle_beta   106.74164
_cell_angle_gamma  89.99903
_cell_volume       216.95496
_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 0.16764 0.42084 0.33527 1.00000
  Sc2 Sc 0.16763 0.91443 0.33527 1.00000
  Sc3 Sc 0.50001 0.25616 1.00000 1.00000
  Sc4 Sc 0.49999 0.74384 0.00000 1.00000
  Sc5 Sc 0.83237 0.08557 0.66473 1.00000
  Sc6 Sc 0.83236 0.57916 0.66473 1.00000
  Zn1 Zn 0.00000 0.00000 0.00000 1.00000
  Pt1 Pt 0.34245 0.84245 0.68489 1.00000
  Pt2 Pt 0.67251 0.67251 0.34501 1.00000
  Pt3 Pt 0.00000 0.50000 0.00000 1.00000
  Pt4 Pt 0.32749 0.32749 0.65499 1.00000
  Pt5 Pt 0.65755 0.15755 0.31511 1.00000
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