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Mo(RuPt)2

Alexandria ALEX

Alex-ID: agm005407033 · Space group: I4/mmm (#139)

Basic Information

Formula
Mo(RuPt)2
Alex-ID
agm005407033
Elements
3
Sites
5
Space group
I4/mmm (#139)
Crystal system
tetragonal
Volume
82.79
ų
Cell a
6.7515
Å
Cell b
6.7515
Å
Cell c
6.7515
Å
α angle
148.70
°
β angle
148.70
°
γ angle
44.85
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Mo(RuPt)2
Mo
1.00 · 20.0%
Ru
2.00 · 40.0%
Pt
2.00 · 40.0%

Energy & Stability

Energy above hull
0.7114
eV/atom
Formation energy
0.5027
eV/atom
Corrected total energy
-39.0455
eV
Raw total energy
-39.0455
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
5.2943
Total magnetisation
-0.0001
μB

Additional Information

Prototype ID

AB2C2_5_spg139

Decomposition

MoPt2 Ru

Computed at

2023-03-17 18:22:12.439346

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: agm005407033).

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 agm005407033
data_agm005407033
_cell_length_a     6.75152
_cell_length_b     6.75152
_cell_length_c     6.75152
_cell_angle_alpha  148.70271
_cell_angle_beta   148.70271
_cell_angle_gamma  44.84908
_cell_volume       82.79410
_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
  Mo1 Mo 0.00000 0.00000 0.00000 1.00000
  Ru1 Ru 0.59432 0.59432 0.00000 1.00000
  Ru2 Ru 0.40568 0.40568 0.00000 1.00000
  Pt1 Pt 0.25000 0.75000 0.50000 1.00000
  Pt2 Pt 0.75000 0.25000 0.50000 1.00000
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