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Sc7Pt6

Alexandria ALEX

Alex-ID: agm005515580 · Space group: R-3m (#166)

Basic Information

Formula
Sc7Pt6
Alex-ID
agm005515580
Elements
2
Sites
13
Space group
R-3m (#166)
Crystal system
trigonal
Volume
248.25
ų
Cell a
9.3668
Å
Cell b
9.3668
Å
Cell c
9.3668
Å
α angle
35.55
°
β angle
35.55
°
γ angle
35.55
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sc7Pt6
Sc
7.00 · 53.8%
Pt
6.00 · 46.2%

Energy & Stability

Energy above hull
0.7720
eV/atom
Formation energy
-0.3852
eV/atom
Corrected total energy
-85.8569
eV
Raw total energy
-85.8569
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
10.5300
Total magnetisation
0.0003
μB

Additional Information

Prototype ID

A6B7_0_spg166

Decomposition

Sc2Pt ScPt

Computed at

2023-06-03 06:40:00

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: agm005515580).

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 agm005515580
data_agm005515580
_cell_length_a     9.36684
_cell_length_b     9.36684
_cell_length_c     9.36684
_cell_angle_alpha  35.54670
_cell_angle_beta   35.54670
_cell_angle_gamma  35.54670
_cell_volume       248.24517
_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 0.41405 0.41405 0.92596 1.00000
  Sc2 Sc 0.41405 0.92596 0.41405 1.00000
  Sc3 Sc 0.92596 0.41405 0.41405 1.00000
  Sc4 Sc 0.58595 0.58595 0.07404 1.00000
  Sc5 Sc 0.07404 0.58595 0.58595 1.00000
  Sc6 Sc 0.58595 0.07404 0.58595 1.00000
  Sc7 Sc 0.50000 0.50000 0.50000 1.00000
  Pt1 Pt 0.94958 0.94958 0.94958 1.00000
  Pt2 Pt 0.05042 0.05042 0.05042 1.00000
  Pt3 Pt 0.83836 0.83836 0.83836 1.00000
  Pt4 Pt 0.16164 0.16164 0.16164 1.00000
  Pt5 Pt 0.66635 0.66635 0.66635 1.00000
  Pt6 Pt 0.33365 0.33365 0.33365 1.00000
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