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HEAS Data Platform · Materials Science Database

Sc3Ni2Pt

Alexandria ALEX

Alex-ID: agm034269381 · Space group: C2/m (#12)

Basic Information

Formula
Sc3Ni2Pt
Alex-ID
agm034269381
Elements
3
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
200.14
ų
Cell a
7.2033
Å
Cell b
7.2033
Å
Cell c
7.8882
Å
α angle
56.72
°
β angle
123.28
°
γ angle
143.17
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sc3Ni2Pt
Sc
6.00 · 50.0%
Ni
4.00 · 33.3%
Pt
2.00 · 16.7%

Energy & Stability

Energy above hull
0.0104
eV/atom
Formation energy
-0.7507
eV/atom
Corrected total energy
-82.3089
eV
Raw total energy
-82.3089
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0021
eV
DOS at Fermi level
7.4007
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3_2535_spg2

Decomposition

Sc3Ni2Pt

Computed at

2025-01-21 20:59:29

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: agm034269381).

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 agm034269381
data_agm034269381
_cell_length_a     7.20332
_cell_length_b     7.20332
_cell_length_c     7.88817
_cell_angle_alpha  56.71882
_cell_angle_beta   123.28118
_cell_angle_gamma  143.17194
_cell_volume       200.14430
_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 0.07908 0.92092 0.41497 1.00000
  Sc2 Sc 0.25079 0.74921 0.24287 1.00000
  Sc3 Sc 0.92092 0.07908 0.58503 1.00000
  Sc4 Sc 0.58453 0.41547 0.91470 1.00000
  Sc5 Sc 0.41547 0.58453 0.08530 1.00000
  Sc6 Sc 0.74921 0.25079 0.75713 1.00000
  Ni1 Ni 0.00000 0.00000 0.00000 1.00000
  Ni2 Ni 0.50000 0.50000 0.50000 1.00000
  Ni3 Ni 0.83590 0.16410 0.16818 1.00000
  Ni4 Ni 0.16410 0.83590 0.83182 1.00000
  Pt1 Pt 0.33450 0.66550 0.67046 1.00000
  Pt2 Pt 0.66550 0.33450 0.32954 1.00000
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