Sc57Pt13
Alexandria ALEXAlex-ID: agm006236142 · Space group: Pm-3 (#200)
Basic Information
Formula
Sc57Pt13
Alex-ID
agm006236142
Elements
2
Sites
140
Space group
Pm-3 (#200)
Crystal system
cubic
Volume
3,023.38
ų
Cell a
14.4599
Å
Cell b
14.4599
Å
Cell c
14.4599
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°
Composition
Element Composition (atomic fraction)
Composition Info
Formula
Sc57Pt13
Pt
26.00 · 18.6%
Sc
114.00 · 81.4%
Energy & Stability
Energy above hull
0.0000
eV/atom
Formation energy
-0.5654
eV/atom
Corrected total energy
-959.2423
eV
Raw total energy
-959.2423
eV
Electronic Structure
Indirect band gap
0.0000
eV
Direct band gap
0.0155
eV
DOS at Fermi level
105.8213
Total magnetisation
-0.0082
μB
Additional Information
Prototype ID
A13B57_0_spg200
Decomposition
Sc57Pt13
Computed at
2023-11-05 07:57:10
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: agm006236142).
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
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Raw CIF Data
# CIF generated by HEAS from Alexandria entry agm006236142
data_agm006236142
_cell_length_a 14.45987
_cell_length_b 14.45987
_cell_length_c 14.45987
_cell_angle_alpha 90.00000
_cell_angle_beta 90.00000
_cell_angle_gamma 90.00000
_cell_volume 3023.38330
_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
Pt1 Pt 0.00000 0.00000 0.00000 1.00000
Pt2 Pt 0.50000 0.50000 0.50000 1.00000
Pt3 Pt 0.00000 0.66837 0.20574 1.00000
Pt4 Pt 0.00000 0.33163 0.20574 1.00000
Pt5 Pt 0.00000 0.66837 0.79426 1.00000
Pt6 Pt 0.00000 0.33163 0.79426 1.00000
Pt7 Pt 0.79426 0.00000 0.33163 1.00000
Pt8 Pt 0.79426 0.00000 0.66837 1.00000
Pt9 Pt 0.20574 0.00000 0.33163 1.00000
Pt10 Pt 0.20574 0.00000 0.66837 1.00000
Pt11 Pt 0.66837 0.79426 0.00000 1.00000
Pt12 Pt 0.33163 0.79426 0.00000 1.00000
Pt13 Pt 0.66837 0.20574 0.00000 1.00000
Pt14 Pt 0.33163 0.20574 0.00000 1.00000
Pt15 Pt 0.50000 0.16610 0.70074 1.00000
Pt16 Pt 0.50000 0.83390 0.70074 1.00000
Pt17 Pt 0.50000 0.16610 0.29926 1.00000
Pt18 Pt 0.50000 0.83390 0.29926 1.00000
Pt19 Pt 0.29926 0.50000 0.83390 1.00000
Pt20 Pt 0.29926 0.50000 0.16610 1.00000
Pt21 Pt 0.70074 0.50000 0.83390 1.00000
Pt22 Pt 0.70074 0.50000 0.16610 1.00000
Pt23 Pt 0.16610 0.29926 0.50000 1.00000
Pt24 Pt 0.83390 0.29926 0.50000 1.00000
Pt25 Pt 0.16610 0.70074 0.50000 1.00000
Pt26 Pt 0.83390 0.70074 0.50000 1.00000
Sc1 Sc 0.62620 0.00000 0.00000 1.00000
Sc2 Sc 0.37380 0.00000 0.00000 1.00000
Sc3 Sc 0.00000 0.62620 0.00000 1.00000
Sc4 Sc 0.00000 0.37380 0.00000 1.00000
Sc5 Sc 0.00000 0.00000 0.37380 1.00000
Sc6 Sc 0.00000 0.00000 0.62620 1.00000
Sc7 Sc 0.78492 0.50000 0.00000 1.00000
Sc8 Sc 0.21508 0.50000 0.00000 1.00000
Sc9 Sc 0.00000 0.78492 0.50000 1.00000
Sc10 Sc 0.00000 0.21508 0.50000 1.00000
Sc11 Sc 0.50000 0.00000 0.21508 1.00000
Sc12 Sc 0.50000 0.00000 0.78492 1.00000
Sc13 Sc 0.14418 0.50000 0.50000 1.00000
Sc14 Sc 0.85582 0.50000 0.50000 1.00000
Sc15 Sc 0.50000 0.14418 0.50000 1.00000
Sc16 Sc 0.50000 0.85582 0.50000 1.00000
Sc17 Sc 0.50000 0.50000 0.85582 1.00000
Sc18 Sc 0.50000 0.50000 0.14418 1.00000
Sc19 Sc 0.00000 0.60905 0.37847 1.00000
Sc20 Sc 0.00000 0.39095 0.37847 1.00000
Sc21 Sc 0.00000 0.60905 0.62153 1.00000
Sc22 Sc 0.00000 0.39095 0.62153 1.00000
Sc23 Sc 0.62153 0.00000 0.39095 1.00000
Sc24 Sc 0.62153 0.00000 0.60905 1.00000
Sc25 Sc 0.37847 0.00000 0.39095 1.00000
Sc26 Sc 0.37847 0.00000 0.60905 1.00000
Sc27 Sc 0.60905 0.62153 0.00000 1.00000
Sc28 Sc 0.39095 0.62153 0.00000 1.00000
Sc29 Sc 0.60905 0.37847 0.00000 1.00000
Sc30 Sc 0.39095 0.37847 0.00000 1.00000
Sc31 Sc 0.00000 0.82349 0.10687 1.00000
Sc32 Sc 0.00000 0.17651 0.10687 1.00000
Sc33 Sc 0.00000 0.82349 0.89313 1.00000
Sc34 Sc 0.00000 0.17651 0.89313 1.00000
Sc35 Sc 0.89313 0.00000 0.17651 1.00000
Sc36 Sc 0.89313 0.00000 0.82349 1.00000
Sc37 Sc 0.10687 0.00000 0.17651 1.00000
Sc38 Sc 0.10687 0.00000 0.82349 1.00000
Sc39 Sc 0.82349 0.89313 0.00000 1.00000
Sc40 Sc 0.17651 0.89313 0.00000 1.00000
Sc41 Sc 0.82349 0.10687 0.00000 1.00000
Sc42 Sc 0.17651 0.10687 0.00000 1.00000
Sc43 Sc 0.50000 0.17853 0.89938 1.00000
Sc44 Sc 0.50000 0.82147 0.89938 1.00000
Sc45 Sc 0.50000 0.17853 0.10062 1.00000
Sc46 Sc 0.50000 0.82147 0.10062 1.00000
Sc47 Sc 0.10062 0.50000 0.82147 1.00000
Sc48 Sc 0.10062 0.50000 0.17853 1.00000
Sc49 Sc 0.89938 0.50000 0.82147 1.00000
Sc50 Sc 0.89938 0.50000 0.17853 1.00000
Sc51 Sc 0.17853 0.10062 0.50000 1.00000
Sc52 Sc 0.82147 0.10062 0.50000 1.00000
Sc53 Sc 0.17853 0.89938 0.50000 1.00000
Sc54 Sc 0.82147 0.89938 0.50000 1.00000
Sc55 Sc 0.50000 0.32767 0.60886 1.00000
Sc56 Sc 0.50000 0.67233 0.60886 1.00000
Sc57 Sc 0.50000 0.32767 0.39114 1.00000
Sc58 Sc 0.50000 0.67233 0.39114 1.00000
Sc59 Sc 0.39114 0.50000 0.67233 1.00000
Sc60 Sc 0.39114 0.50000 0.32767 1.00000
Sc61 Sc 0.60886 0.50000 0.67233 1.00000
Sc62 Sc 0.60886 0.50000 0.32767 1.00000
Sc63 Sc 0.32767 0.39114 0.50000 1.00000
Sc64 Sc 0.67233 0.39114 0.50000 1.00000
Sc65 Sc 0.32767 0.60886 0.50000 1.00000
Sc66 Sc 0.67233 0.60886 0.50000 1.00000
Sc67 Sc 0.88903 0.81357 0.29642 1.00000
Sc68 Sc 0.11097 0.18643 0.29642 1.00000
Sc69 Sc 0.11097 0.81357 0.70358 1.00000
Sc70 Sc 0.88903 0.18643 0.70358 1.00000
Sc71 Sc 0.70358 0.88903 0.18643 1.00000
Sc72 Sc 0.70358 0.11097 0.81357 1.00000
Sc73 Sc 0.29642 0.11097 0.18643 1.00000
Sc74 Sc 0.29642 0.88903 0.81357 1.00000
Sc75 Sc 0.81357 0.70358 0.11097 1.00000
Sc76 Sc 0.18643 0.70358 0.88903 1.00000
Sc77 Sc 0.81357 0.29642 0.88903 1.00000
Sc78 Sc 0.18643 0.29642 0.11097 1.00000
Sc79 Sc 0.11097 0.18643 0.70358 1.00000
Sc80 Sc 0.88903 0.81357 0.70358 1.00000
Sc81 Sc 0.88903 0.18643 0.29642 1.00000
Sc82 Sc 0.11097 0.81357 0.29642 1.00000
Sc83 Sc 0.29642 0.11097 0.81357 1.00000
Sc84 Sc 0.29642 0.88903 0.18643 1.00000
Sc85 Sc 0.70358 0.88903 0.81357 1.00000
Sc86 Sc 0.70358 0.11097 0.18643 1.00000
Sc87 Sc 0.18643 0.29642 0.88903 1.00000
Sc88 Sc 0.81357 0.29642 0.11097 1.00000
Sc89 Sc 0.18643 0.70358 0.11097 1.00000
Sc90 Sc 0.81357 0.70358 0.88903 1.00000
Sc91 Sc 0.38471 0.32312 0.79177 1.00000
Sc92 Sc 0.61529 0.67688 0.79177 1.00000
Sc93 Sc 0.61529 0.32312 0.20823 1.00000
Sc94 Sc 0.38471 0.67688 0.20823 1.00000
Sc95 Sc 0.20823 0.38471 0.67688 1.00000
Sc96 Sc 0.20823 0.61529 0.32312 1.00000
Sc97 Sc 0.79177 0.61529 0.67688 1.00000
Sc98 Sc 0.79177 0.38471 0.32312 1.00000
Sc99 Sc 0.32312 0.20823 0.61529 1.00000
Sc100 Sc 0.67688 0.20823 0.38471 1.00000
Sc101 Sc 0.32312 0.79177 0.38471 1.00000
Sc102 Sc 0.67688 0.79177 0.61529 1.00000
Sc103 Sc 0.61529 0.67688 0.20823 1.00000
Sc104 Sc 0.38471 0.32312 0.20823 1.00000
Sc105 Sc 0.38471 0.67688 0.79177 1.00000
Sc106 Sc 0.61529 0.32312 0.79177 1.00000
Sc107 Sc 0.79177 0.61529 0.32312 1.00000
Sc108 Sc 0.79177 0.38471 0.67688 1.00000
Sc109 Sc 0.20823 0.38471 0.32312 1.00000
Sc110 Sc 0.20823 0.61529 0.67688 1.00000
Sc111 Sc 0.67688 0.79177 0.38471 1.00000
Sc112 Sc 0.32312 0.79177 0.61529 1.00000
Sc113 Sc 0.67688 0.20823 0.61529 1.00000
Sc114 Sc 0.32312 0.20823 0.38471 1.00000
