Navigation

HEAS Data Platform · Materials Science Database

PtRh14

Alexandria ALEX

Alex-ID: agm013166281 · Space group: P-1 (#2)

Basic Information

Formula
PtRh14
Alex-ID
agm013166281
Elements
2
Sites
15
Space group
P-1 (#2)
Crystal system
triclinic
Volume
214.01
ų
Cell a
4.7135
Å
Cell b
7.1988
Å
Cell c
7.2116
Å
α angle
93.98
°
β angle
109.17
°
γ angle
109.14
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
PtRh14
Pt
1.00 · 6.7%
Rh
14.00 · 93.3%

Energy & Stability

Energy above hull
0.0111
eV/atom
Formation energy
0.0054
eV/atom
Corrected total energy
-108.9268
eV
Raw total energy
-108.9268
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0061
eV
DOS at Fermi level
21.5091
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB14_6_spg2

Decomposition

PtRh19 PtRh6

Computed at

2024-11-08 18:51:46.652519

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: agm013166281).

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 agm013166281
data_agm013166281
_cell_length_a     4.71349
_cell_length_b     7.19881
_cell_length_c     7.21155
_cell_angle_alpha  93.98424
_cell_angle_beta   109.16754
_cell_angle_gamma  109.13919
_cell_volume       214.01237
_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 0.00000 0.00000 0.00000 1.00000
  Rh1 Rh 0.06758 0.33399 0.46693 1.00000
  Rh2 Rh 0.26777 0.33532 0.86602 1.00000
  Rh3 Rh 0.60161 0.00014 0.20240 1.00000
  Rh4 Rh 0.66723 0.33319 0.66654 1.00000
  Rh5 Rh 0.33277 0.66681 0.33346 1.00000
  Rh6 Rh 0.39839 0.99986 0.79760 1.00000
  Rh7 Rh 0.73223 0.66468 0.13398 1.00000
  Rh8 Rh 0.93242 0.66601 0.53307 1.00000
  Rh9 Rh 0.13403 0.66497 0.93275 1.00000
  Rh10 Rh 0.20094 0.00029 0.40147 1.00000
  Rh11 Rh 0.53060 0.66419 0.73171 1.00000
  Rh12 Rh 0.46940 0.33581 0.26829 1.00000
  Rh13 Rh 0.79906 0.99971 0.59853 1.00000
  Rh14 Rh 0.86597 0.33503 0.06725 1.00000
Get direct link