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Ru2Pt

Alexandria ALEX

Alex-ID: agm003198522 · Space group: Cmcm (#63)

Basic Information

Formula
Ru2Pt
Alex-ID
agm003198522
Elements
2
Sites
6
Space group
Cmcm (#63)
Crystal system
orthorhombic
Volume
86.70
ų
Cell a
3.8607
Å
Cell b
6.1226
Å
Cell c
3.8649
Å
α angle
90.00
°
β angle
90.00
°
γ angle
71.62
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ru2Pt
Pt
2.00 · 33.3%
Ru
4.00 · 66.7%

Energy & Stability

Energy above hull
0.0409
eV/atom
Formation energy
0.0298
eV/atom
Corrected total energy
-49.1009
eV
Raw total energy
-49.1009
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0052
eV
DOS at Fermi level
6.2689
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2_40_spg65

Decomposition

RuPt Ru

Computed at

2021-12-05 14:07:21.717498

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: agm003198522).

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 agm003198522
data_agm003198522
_cell_length_a     3.86070
_cell_length_b     6.12261
_cell_length_c     3.86486
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  71.62216
_cell_volume       86.69650
_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
  Pt1 Pt 0.91487 0.17026 0.25000 1.00000
  Pt2 Pt 0.08513 0.82974 0.75000 1.00000
  Ru1 Ru 0.58984 0.82033 0.25000 1.00000
  Ru2 Ru 0.41016 0.17967 0.75000 1.00000
  Ru3 Ru 0.24721 0.50558 0.25000 1.00000
  Ru4 Ru 0.75279 0.49442 0.75000 1.00000
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