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Pt2Rh4W3

Alexandria ALEX

Alex-ID: agm005651545 · Space group: Cmmm (#65)

Basic Information

Formula
Pt2Rh4W3
Alex-ID
agm005651545
Elements
3
Sites
9
Space group
Cmmm (#65)
Crystal system
orthorhombic
Volume
139.34
ų
Cell a
2.7401
Å
Cell b
7.4257
Å
Cell c
8.2571
Å
α angle
116.72
°
β angle
70.64
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pt2Rh4W3
Pt
2.00 · 22.2%
Rh
4.00 · 44.4%
W
3.00 · 33.3%

Energy & Stability

Energy above hull
0.2541
eV/atom
Formation energy
-0.0322
eV/atom
Corrected total energy
-80.7310
eV
Raw total energy
-80.7310
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0179
eV
DOS at Fermi level
8.1869
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B3C4_1058_spg65

Decomposition

PtRhW Rh2W

Computed at

2023-06-28 02:03:23.397540

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: agm005651545).

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 agm005651545
data_agm005651545
_cell_length_a     2.74013
_cell_length_b     7.42573
_cell_length_c     8.25707
_cell_angle_alpha  116.72178
_cell_angle_beta   70.63670
_cell_angle_gamma  89.99999
_cell_volume       139.34483
_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 1.00000 0.81925 0.00000 1.00000
  Pt2 Pt 0.00000 0.18075 1.00000 1.00000
  Rh1 Rh 0.17994 0.84428 0.31952 1.00000
  Rh2 Rh 0.82006 0.52476 0.68048 1.00000
  Rh3 Rh 0.82006 0.15572 0.68048 1.00000
  Rh4 Rh 0.17994 0.47524 0.31952 1.00000
  W1 W 0.61888 0.19042 0.38083 1.00000
  W2 W 0.50000 0.50000 0.00000 1.00000
  W3 W 0.38112 0.80958 0.61917 1.00000
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