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Re3Pt5

Alexandria ALEX

Alex-ID: agm005488980 · Space group: Cmmm (#65)

Basic Information

Formula
Re3Pt5
Alex-ID
agm005488980
Elements
2
Sites
8
Space group
Cmmm (#65)
Crystal system
orthorhombic
Volume
122.10
ų
Cell a
5.6025
Å
Cell b
5.6025
Å
Cell c
3.8917
Å
α angle
90.00
°
β angle
90.00
°
γ angle
91.68
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Re3Pt5
Re
3.00 · 37.5%
Pt
5.00 · 62.5%

Energy & Stability

Energy above hull
0.1919
eV/atom
Formation energy
0.0501
eV/atom
Corrected total energy
-67.3840
eV
Raw total energy
-67.3840
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
9.2034
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A3B5_3_spg65

Decomposition

RePt3 Re3Pt

Computed at

2023-03-19 03:22:42.894917

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: agm005488980).

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 agm005488980
data_agm005488980
_cell_length_a     5.60253
_cell_length_b     5.60253
_cell_length_c     3.89169
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  91.68076
_cell_volume       122.10098
_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
  Re1 Re 0.50000 0.50000 0.00000 1.00000
  Re2 Re 0.25618 0.25618 0.50000 1.00000
  Re3 Re 0.74382 0.74382 0.50000 1.00000
  Pt1 Pt 0.00000 0.00000 0.00000 1.00000
  Pt2 Pt 0.00000 0.50000 0.00000 1.00000
  Pt3 Pt 0.50000 0.00000 0.00000 1.00000
  Pt4 Pt 0.74210 0.25790 0.50000 1.00000
  Pt5 Pt 0.25790 0.74210 0.50000 1.00000
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