Pr9(Pt2Rh)2

Alexandria ALEX

Alex-ID: agm011474549 · Space group: P-3c1 (#165)

Alexandria Database API

Basic Information

Formula

Pr9(Pt2Rh)2

Alex-ID

agm011474549

Elements

Sites

Space group

P-3c1 (#165)

Crystal system

trigonal

Volume

902.76

Å³

Cell a

7.2394

Cell b

7.2394

Cell c

19.8901

α angle

90.00

β angle

90.00

γ angle

120.00

Composition

Element Composition (atomic fraction)

Composition Info

Formula

Pr9(Pt2Rh)2

18.00 · 60.0%

8.00 · 26.7%

4.00 · 13.3%

Energy & Stability

Energy above hull

0.0827

eV/atom

Formation energy

-0.7199

eV/atom

Corrected total energy

-185.8183

Raw total energy

-185.8183

Electronic Structure

Indirect band gap

0.0000

Direct band gap

0.0000

DOS at Fermi level

28.3580

Total magnetisation

0.0000

μB

Additional Information

Prototype ID

A2B4C9_110_spg15

Decomposition

Pr5Rh3 Pr7Pt3 PrPt

Computed at

2024-06-24 11:27:16.498714

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: agm011474549).

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

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Raw CIF Data

# CIF generated by HEAS from Alexandria entry agm011474549
data_agm011474549
_cell_length_a     7.23939
_cell_length_b     7.23939
_cell_length_c     19.89006
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  120.00000
_cell_volume       902.75593
_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
  Pr1 Pr 0.00000 0.33966 0.75000 1.00000
  Pr2 Pr 0.33966 0.00000 0.75000 1.00000
  Pr3 Pr 0.66034 0.66034 0.75000 1.00000
  Pr4 Pr 0.00000 0.66034 0.25000 1.00000
  Pr5 Pr 0.66034 0.00000 0.25000 1.00000
  Pr6 Pr 0.33966 0.33966 0.25000 1.00000
  Pr7 Pr 0.66910 0.68569 0.41552 1.00000
  Pr8 Pr 0.01659 0.33090 0.41552 1.00000
  Pr9 Pr 0.31431 0.98341 0.41552 1.00000
  Pr10 Pr 0.68569 0.66910 0.08448 1.00000
  Pr11 Pr 0.33090 0.01659 0.08448 1.00000
  Pr12 Pr 0.98341 0.31431 0.08448 1.00000
  Pr13 Pr 0.33090 0.31431 0.58448 1.00000
  Pr14 Pr 0.98341 0.66910 0.58448 1.00000
  Pr15 Pr 0.68569 0.01659 0.58448 1.00000
  Pr16 Pr 0.31431 0.33090 0.91552 1.00000
  Pr17 Pr 0.66910 0.98341 0.91552 1.00000
  Pr18 Pr 0.01659 0.68569 0.91552 1.00000
  Pt1 Pt 0.33333 0.66667 0.00677 1.00000
  Pt2 Pt 0.33333 0.66667 0.50677 1.00000
  Pt3 Pt 0.66667 0.33333 0.99323 1.00000
  Pt4 Pt 0.33333 0.66667 0.16063 1.00000
  Pt5 Pt 0.66667 0.33333 0.49323 1.00000
  Pt6 Pt 0.66667 0.33333 0.33937 1.00000
  Pt7 Pt 0.33333 0.66667 0.66063 1.00000
  Pt8 Pt 0.66667 0.33333 0.83937 1.00000
  Rh1 Rh 0.00000 0.00000 0.32759 1.00000
  Rh2 Rh 0.00000 0.00000 0.17241 1.00000
  Rh3 Rh 0.00000 0.00000 0.67241 1.00000
  Rh4 Rh 0.00000 0.00000 0.82759 1.00000

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