Navigation

HEAS Data Platform · Materials Science Database

Al(PtRh)4

Alexandria ALEX

Alex-ID: agm006036737 · Space group: P1 (#1)

Basic Information

Formula
Al(PtRh)4
Alex-ID
agm006036737
Elements
3
Sites
9
Space group
P1 (#1)
Crystal system
triclinic
Volume
137.94
ų
Cell a
5.4350
Å
Cell b
8.7305
Å
Cell c
4.7369
Å
α angle
121.94
°
β angle
125.45
°
γ angle
90.65
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Al(PtRh)4
Al
1.00 · 11.1%
Pt
4.00 · 44.4%
Rh
4.00 · 44.4%

Energy & Stability

Energy above hull
0.1950
eV/atom
Formation energy
-0.1162
eV/atom
Corrected total energy
-58.5490
eV
Raw total energy
-58.5490
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
12.2689
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB4C4_307_spg1

Decomposition

PtRh6 PtRh2 AlPt3

Computed at

2023-08-11 11:54:32.971170

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: agm006036737).

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 agm006036737
data_agm006036737
_cell_length_a     5.43503
_cell_length_b     8.73049
_cell_length_c     4.73694
_cell_angle_alpha  121.94284
_cell_angle_beta   125.44966
_cell_angle_gamma  90.64933
_cell_volume       137.93884
_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
  Al1 Al 0.97692 0.96391 0.92532 1.00000
  Pt1 Pt 0.36399 0.79338 0.14862 1.00000
  Pt2 Pt 0.19155 0.21775 0.92268 1.00000
  Pt3 Pt 0.57737 0.22028 0.66824 1.00000
  Pt4 Pt 0.86599 0.78782 0.16363 1.00000
  Rh1 Rh 0.19988 0.57919 0.32902 1.00000
  Rh2 Rh 0.54538 0.00544 0.96925 1.00000
  Rh3 Rh 0.08134 0.37264 0.53039 1.00000
  Rh4 Rh 0.69758 0.55958 0.34286 1.00000
Get direct link