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Pt4Rh3W2

Alexandria ALEX

Alex-ID: agm005630278 · Space group: C2/c (#15)

Basic Information

Formula
Pt4Rh3W2
Alex-ID
agm005630278
Elements
3
Sites
18
Space group
C2/c (#15)
Crystal system
monoclinic
Volume
297.48
ų
Cell a
6.9200
Å
Cell b
9.2277
Å
Cell c
6.9200
Å
α angle
56.10
°
β angle
117.23
°
γ angle
123.90
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pt4Rh3W2
Pt
8.00 · 44.4%
Rh
6.00 · 33.3%
W
4.00 · 22.2%

Energy & Stability

Energy above hull
0.3651
eV/atom
Formation energy
0.0948
eV/atom
Corrected total energy
-142.9189
eV
Raw total energy
-142.9189
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0153
eV
DOS at Fermi level
17.5760
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B3C4_1262_spg15

Decomposition

Pt6RhW2 Pt4Rh4W Rh3W

Computed at

2023-06-28 01:56:54.917680

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: agm005630278).

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 agm005630278
data_agm005630278
_cell_length_a     6.91999
_cell_length_b     9.22771
_cell_length_c     6.91998
_cell_angle_alpha  56.10355
_cell_angle_beta   117.22992
_cell_angle_gamma  123.89646
_cell_volume       297.47958
_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 0.11129 0.47913 0.23579 1.00000
  Pt2 Pt 0.23579 0.02087 0.11129 1.00000
  Pt3 Pt 0.88871 0.52087 0.76421 1.00000
  Pt4 Pt 0.76421 0.97913 0.88871 1.00000
  Pt5 Pt 0.70766 0.10912 0.29602 1.00000
  Pt6 Pt 0.29602 0.39088 0.70766 1.00000
  Pt7 Pt 0.29234 0.89088 0.70398 1.00000
  Pt8 Pt 0.70398 0.60912 0.29234 1.00000
  Rh1 Rh 0.93398 0.93302 0.34038 1.00000
  Rh2 Rh 0.34038 0.56698 0.93398 1.00000
  Rh3 Rh 0.06602 0.06698 0.65962 1.00000
  Rh4 Rh 0.65962 0.43302 0.06602 1.00000
  Rh5 Rh 0.35315 0.25000 0.35315 1.00000
  Rh6 Rh 0.64685 0.75000 0.64685 1.00000
  W1 W 0.82129 0.30983 0.53185 1.00000
  W2 W 0.53185 0.19017 0.82129 1.00000
  W3 W 0.17871 0.69017 0.46815 1.00000
  W4 W 0.46815 0.80983 0.17871 1.00000
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