Navigation

HEAS Data Platform · Materials Science Database

Sc4Pt3

Alexandria ALEX

Alex-ID: agm005487223 · Space group: I4/mmm (#139)

Basic Information

Formula
Sc4Pt3
Alex-ID
agm005487223
Elements
2
Sites
7
Space group
I4/mmm (#139)
Crystal system
tetragonal
Volume
139.91
ų
Cell a
10.7994
Å
Cell b
10.7994
Å
Cell c
10.7994
Å
α angle
160.53
°
β angle
160.53
°
γ angle
27.68
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sc4Pt3
Sc
4.00 · 57.1%
Pt
3.00 · 42.9%

Energy & Stability

Energy above hull
0.1992
eV/atom
Formation energy
-0.9101
eV/atom
Corrected total energy
-49.9606
eV
Raw total energy
-49.9606
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0243
eV
DOS at Fermi level
3.2456
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A3B4_106_spg139

Decomposition

Sc2Pt ScPt

Computed at

2023-03-18 01:57:24.269231

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: agm005487223).

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 agm005487223
data_agm005487223
_cell_length_a     10.79935
_cell_length_b     10.79935
_cell_length_c     10.79935
_cell_angle_alpha  160.52645
_cell_angle_beta   160.52645
_cell_angle_gamma  27.67566
_cell_volume       139.91435
_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 0.83315 0.83315 0.00000 1.00000
  Sc2 Sc 0.56750 0.56750 0.00000 1.00000
  Sc3 Sc 0.43250 0.43250 0.00000 1.00000
  Sc4 Sc 0.16685 0.16685 0.00000 1.00000
  Pt1 Pt 0.00000 0.00000 0.00000 1.00000
  Pt2 Pt 0.69718 0.69718 0.00000 1.00000
  Pt3 Pt 0.30282 0.30282 0.00000 1.00000
Get direct link