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Sc2Re2Pt

Alexandria ALEX

Alex-ID: agm005408481 · Space group: I4/mmm (#139)

Basic Information

Formula
Sc2Re2Pt
Alex-ID
agm005408481
Elements
3
Sites
5
Space group
I4/mmm (#139)
Crystal system
tetragonal
Volume
101.63
ų
Cell a
5.2482
Å
Cell b
5.2482
Å
Cell c
5.2482
Å
α angle
120.37
°
β angle
120.37
°
γ angle
89.35
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sc2Re2Pt
Sc
2.00 · 40.0%
Re
2.00 · 40.0%
Pt
1.00 · 20.0%

Energy & Stability

Energy above hull
1.1932
eV/atom
Formation energy
0.4995
eV/atom
Corrected total energy
-41.1498
eV
Raw total energy
-41.1498
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
3.5101
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C2_40_spg139

Decomposition

ScRe2 ScPt

Computed at

2023-03-17 20:39:00.556069

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: agm005408481).

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 agm005408481
data_agm005408481
_cell_length_a     5.24823
_cell_length_b     5.24823
_cell_length_c     5.24823
_cell_angle_alpha  120.37455
_cell_angle_beta   120.37455
_cell_angle_gamma  89.35248
_cell_volume       101.63168
_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 0.25000 0.75000 0.50000 1.00000
  Sc2 Sc 0.75000 0.25000 0.50000 1.00000
  Re1 Re 0.65876 0.65876 0.00000 1.00000
  Re2 Re 0.34124 0.34124 0.00000 1.00000
  Pt1 Pt 0.00000 0.00000 0.00000 1.00000
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