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RuPt4W

Alexandria ALEX

Alex-ID: agm005751052 · Space group: C2/m (#12)

Basic Information

Formula
RuPt4W
Alex-ID
agm005751052
Elements
3
Sites
6
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
91.54
ų
Cell a
4.8183
Å
Cell b
4.8184
Å
Cell c
4.8317
Å
α angle
80.13
°
β angle
80.13
°
γ angle
119.75
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
RuPt4W
Ru
1.00 · 16.7%
Pt
4.00 · 66.7%
W
1.00 · 16.7%

Energy & Stability

Energy above hull
0.0343
eV/atom
Formation energy
-0.1703
eV/atom
Corrected total energy
-47.6027
eV
Raw total energy
-47.6027
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0099
eV
DOS at Fermi level
5.7106
Total magnetisation
-0.0001
μB

Additional Information

Prototype ID

ABC4_3060_spg12

Decomposition

Pt4W Ru

Computed at

2023-07-31 05:13:20.825550

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: agm005751052).

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 agm005751052
data_agm005751052
_cell_length_a     4.81834
_cell_length_b     4.81843
_cell_length_c     4.83174
_cell_angle_alpha  80.12720
_cell_angle_beta   80.12546
_cell_angle_gamma  119.74502
_cell_volume       91.53725
_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 0.99810 0.50267 0.50133 1.00000
  Pt1 Pt 0.33527 0.16547 0.50133 1.00000
  Pt2 Pt 0.66099 0.83991 0.50126 1.00000
  Pt3 Pt 0.83435 0.66645 0.00135 1.00000
  Pt4 Pt 0.16194 0.33900 0.00126 1.00000
  W1 W 0.49818 0.00277 0.00126 1.00000
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