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Ru4Pt3

Alexandria ALEX

Alex-ID: agm005486984 · Space group: I4/mmm (#139)

Basic Information

Formula
Ru4Pt3
Alex-ID
agm005486984
Elements
2
Sites
7
Space group
I4/mmm (#139)
Crystal system
tetragonal
Volume
105.63
ų
Cell a
9.8831
Å
Cell b
9.8831
Å
Cell c
9.8831
Å
α angle
160.68
°
β angle
160.68
°
γ angle
27.46
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ru4Pt3
Ru
4.00 · 57.1%
Pt
3.00 · 42.9%

Energy & Stability

Energy above hull
0.2874
eV/atom
Formation energy
0.2730
eV/atom
Corrected total energy
-53.4566
eV
Raw total energy
-53.4566
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0016
eV
DOS at Fermi level
7.7383
Total magnetisation
2.9994
μB

Additional Information

Prototype ID

A3B4_16_spg71

Decomposition

RuPt Ru

Computed at

2023-03-18 01:39:27.903629

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: agm005486984).

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 agm005486984
data_agm005486984
_cell_length_a     9.88308
_cell_length_b     9.88308
_cell_length_c     9.88308
_cell_angle_alpha  160.67936
_cell_angle_beta   160.67936
_cell_angle_gamma  27.45619
_cell_volume       105.62536
_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
  Ru1 Ru 0.86079 0.86079 0.00000 1.00000
  Ru2 Ru 0.57251 0.57251 0.00000 1.00000
  Ru3 Ru 0.42749 0.42749 0.00000 1.00000
  Ru4 Ru 0.13921 0.13921 0.00000 1.00000
  Pt1 Pt 0.00000 0.00000 0.00000 1.00000
  Pt2 Pt 0.71304 0.71304 0.00000 1.00000
  Pt3 Pt 0.28696 0.28696 0.00000 1.00000
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