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Pt13Rh2

Alexandria ALEX

Alex-ID: agm007767006 · Space group: P-1 (#2)

Basic Information

Formula
Pt13Rh2
Alex-ID
agm007767006
Elements
2
Sites
15
Space group
P-1 (#2)
Crystal system
triclinic
Volume
231.97
ų
Cell a
6.2473
Å
Cell b
6.2479
Å
Cell c
6.8558
Å
α angle
111.35
°
β angle
111.34
°
γ angle
84.30
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pt13Rh2
Pt
13.00 · 86.7%
Rh
2.00 · 13.3%

Energy & Stability

Energy above hull
0.0279
eV/atom
Formation energy
0.0237
eV/atom
Corrected total energy
-93.4912
eV
Raw total energy
-93.4912
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0012
eV
DOS at Fermi level
31.8651
Total magnetisation
-0.0100
μB

Additional Information

Prototype ID

A2B13_18_spg2

Decomposition

Pt3Rh2 Pt

Computed at

2024-09-30 11:06:27.194314

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: agm007767006).

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 agm007767006
data_agm007767006
_cell_length_a     6.24727
_cell_length_b     6.24786
_cell_length_c     6.85580
_cell_angle_alpha  111.35374
_cell_angle_beta   111.34105
_cell_angle_gamma  84.29574
_cell_volume       231.96719
_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 0.26614 0.93148 0.40073 1.00000
  Pt2 Pt 0.73386 0.06852 0.59927 1.00000
  Pt3 Pt 0.00000 0.00000 0.00000 1.00000
  Pt4 Pt 0.66989 0.33504 0.99963 1.00000
  Pt5 Pt 0.33011 0.66496 0.00037 1.00000
  Pt6 Pt 0.93440 0.26880 0.40065 1.00000
  Pt7 Pt 0.06560 0.73120 0.59935 1.00000
  Pt8 Pt 0.59898 0.59933 0.40105 1.00000
  Pt9 Pt 0.40102 0.40067 0.59895 1.00000
  Pt10 Pt 0.46511 0.13427 0.19889 1.00000
  Pt11 Pt 0.53489 0.86573 0.80111 1.00000
  Pt12 Pt 0.19891 0.20263 0.80181 1.00000
  Pt13 Pt 0.80109 0.79737 0.19819 1.00000
  Rh1 Rh 0.13176 0.46653 0.19785 1.00000
  Rh2 Rh 0.86824 0.53347 0.80215 1.00000
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