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Pt3RhW

Alexandria ALEX

Alex-ID: agm005779551 · Space group: C2/c (#15)

Basic Information

Formula
Pt3RhW
Alex-ID
agm005779551
Elements
3
Sites
10
Space group
C2/c (#15)
Crystal system
monoclinic
Volume
152.85
ų
Cell a
4.8299
Å
Cell b
4.8237
Å
Cell c
7.3869
Å
α angle
96.46
°
β angle
109.07
°
γ angle
70.01
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pt3RhW
Pt
6.00 · 60.0%
Rh
2.00 · 20.0%
W
2.00 · 20.0%

Energy & Stability

Energy above hull
0.0388
eV/atom
Formation energy
-0.2242
eV/atom
Corrected total energy
-79.3795
eV
Raw total energy
-79.3795
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0783
eV
DOS at Fermi level
9.2532
Total magnetisation
0.0001
μB

Additional Information

Prototype ID

ABC3_8494_spg15

Decomposition

Pt6RhW2 Pt4Rh4W Rh3W

Computed at

2023-07-05 14:42:07.200116

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: agm005779551).

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 agm005779551
data_agm005779551
_cell_length_a     4.82992
_cell_length_b     4.82367
_cell_length_c     7.38690
_cell_angle_alpha  96.46179
_cell_angle_beta   109.06744
_cell_angle_gamma  70.00624
_cell_volume       152.85372
_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 0.56695 0.34457 0.41532 1.00000
  Pt2 Pt 0.76338 0.34454 0.80836 1.00000
  Pt3 Pt 0.06478 0.84440 0.41091 1.00000
  Pt4 Pt 0.96096 0.34426 0.20364 1.00000
  Pt5 Pt 0.45881 0.84423 0.19923 1.00000
  Pt6 Pt 0.26220 0.84434 0.80619 1.00000
  Rh1 Rh 0.35727 0.34428 0.99600 1.00000
  Rh2 Rh 0.66827 0.84461 0.61856 1.00000
  W1 W 0.86318 0.84476 0.00856 1.00000
  W2 W 0.16249 0.34401 0.60599 1.00000
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