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PPtRh

Alexandria ALEX

Alex-ID: agm005647828 · Space group: Pcca (#54)

Basic Information

Formula
PPtRh
Alex-ID
agm005647828
Elements
3
Sites
12
Space group
Pcca (#54)
Crystal system
orthorhombic
Volume
180.44
ų
Cell a
5.8019
Å
Cell b
5.5675
Å
Cell c
5.5861
Å
α angle
89.95
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
PPtRh
P
4.00 · 33.3%
Pt
4.00 · 33.3%
Rh
4.00 · 33.3%

Energy & Stability

Energy above hull
0.0597
eV/atom
Formation energy
-0.5195
eV/atom
Corrected total energy
-81.6319
eV
Raw total energy
-81.6319
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0043
eV
DOS at Fermi level
4.8975
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC_591_spg198

Decomposition

P2Pt5 P2Pt PRh2

Computed at

2023-06-18 06:44:04.705505

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: agm005647828).

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 agm005647828
data_agm005647828
_cell_length_a     5.80187
_cell_length_b     5.56755
_cell_length_c     5.58612
_cell_angle_alpha  89.95381
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       180.44374
_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
  P1 P 0.50018 0.23018 0.74975 1.00000
  P2 P 0.00018 0.76982 0.75025 1.00000
  P3 P 0.49982 0.76982 0.25025 1.00000
  P4 P 0.99982 0.23018 0.24975 1.00000
  Pt1 Pt 0.25006 0.50014 0.02684 1.00000
  Pt2 Pt 0.24994 0.50014 0.52684 1.00000
  Pt3 Pt 0.74994 0.49986 0.97316 1.00000
  Pt4 Pt 0.75006 0.49986 0.47316 1.00000
  Rh1 Rh 0.75004 0.99982 0.50209 1.00000
  Rh2 Rh 0.74996 0.99982 0.00209 1.00000
  Rh3 Rh 0.24996 0.00018 0.49791 1.00000
  Rh4 Rh 0.25004 0.00018 0.99791 1.00000
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