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ScPd12Pt7

Alexandria ALEX

Alex-ID: agm003701792 · Space group: R-3m (#166)

Alexandria Database API

Basic Information

Formula
ScPd12Pt7
Alex-ID
agm003701792
Elements
3
Sites
20
Space group
R-3m (#166)
Crystal system
trigonal
Volume
316.86
ų
Cell a
6.9610
Å
Cell b
6.9610
Å
Cell c
6.9610
Å
α angle
100.76
°
β angle
100.76
°
γ angle
100.76
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
ScPd12Pt7
Sc
1.00 · 5.0%
Pd
12.00 · 60.0%
Pt
7.00 · 35.0%

Energy & Stability

Energy above hull
0.1351
eV/atom
Formation energy
-0.0878
eV/atom
Corrected total energy
-113.0170
eV
Raw total energy
-113.0170
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
37.3512
Total magnetisation
-0.0006
μB

Additional Information

Prototype ID

AB7C12_24_spg148

Decomposition

Pd3Pt2 ScPt3 Pd

Computed at

2022-04-13 22:03:38.090030

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: agm003701792).

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 agm003701792
data_agm003701792
_cell_length_a     6.96096
_cell_length_b     6.96096
_cell_length_c     6.96096
_cell_angle_alpha  100.75612
_cell_angle_beta   100.75612
_cell_angle_gamma  100.75612
_cell_volume       316.85987
_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 0.00000 0.00000 1.00000
  Pd1 Pd 0.99996 0.26041 0.73967 1.00000
  Pd2 Pd 0.73959 0.26033 0.00004 1.00000
  Pd3 Pd 0.60299 0.17180 0.60307 1.00000
  Pd4 Pd 0.82820 0.39693 0.39701 1.00000
  Pd5 Pd 0.26033 0.00004 0.73959 1.00000
  Pd6 Pd 0.39693 0.39701 0.82820 1.00000
  Pd7 Pd 0.60307 0.60299 0.17180 1.00000
  Pd8 Pd 0.73967 0.99996 0.26041 1.00000
  Pd9 Pd 0.17180 0.60307 0.60299 1.00000
  Pd10 Pd 0.39701 0.82820 0.39693 1.00000
  Pd11 Pd 0.26041 0.73967 0.99996 1.00000
  Pd12 Pd 0.00004 0.73959 0.26033 1.00000
  Pt1 Pt 0.83591 0.58166 0.83606 1.00000
  Pt2 Pt 0.41834 0.16394 0.16409 1.00000
  Pt3 Pt 0.16394 0.16409 0.41834 1.00000
  Pt4 Pt 0.50000 0.50000 0.50000 1.00000
  Pt5 Pt 0.83606 0.83591 0.58166 1.00000
  Pt6 Pt 0.58166 0.83606 0.83591 1.00000
  Pt7 Pt 0.16409 0.41834 0.16394 1.00000
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