Pr3(PaRh2)4

Alexandria ALEX

Alex-ID: agm005704891 · Space group: Fm-3m (#225)

Alexandria Database API

Basic Information

Formula

Pr3(PaRh2)4

Alex-ID

agm005704891

Elements

Sites

Space group

Fm-3m (#225)

Crystal system

cubic

Volume

625.34

Å³

Cell a

9.5987

Cell b

9.5987

Cell c

9.5987

α angle

60.00

β angle

60.00

γ angle

60.00

Composition

Element Composition (atomic fraction)

Composition Info

Formula

Pr3(PaRh2)4

6.00 · 20.0%

8.00 · 26.7%

16.00 · 53.3%

Energy & Stability

Energy above hull

0.3029

eV/atom

Formation energy

-0.5104

eV/atom

Corrected total energy

-237.6269

Raw total energy

-237.6269

Electronic Structure

Indirect band gap

0.0000

Direct band gap

0.0000

DOS at Fermi level

33.8345

Total magnetisation

2.8757

μB

Additional Information

Prototype ID

A3B4C8_23_spg225

Decomposition

PaRh2 PrPaRh2

Computed at

2023-06-29 19:18:15.066823

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: agm005704891).

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 agm005704891
data_agm005704891
_cell_length_a     9.59868
_cell_length_b     9.59868
_cell_length_c     9.59868
_cell_angle_alpha  60.00000
_cell_angle_beta   60.00000
_cell_angle_gamma  60.00000
_cell_volume       625.34425
_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 0.72780 0.72780 0.27220 1.00000
  Pr2 Pr 0.27220 0.27220 0.72780 1.00000
  Pr3 Pr 0.72780 0.27220 0.27220 1.00000
  Pr4 Pr 0.27220 0.72780 0.72780 1.00000
  Pr5 Pr 0.72780 0.27220 0.72780 1.00000
  Pr6 Pr 0.27220 0.72780 0.27220 1.00000
  Pa1 Pa 0.00000 0.00000 0.00000 1.00000
  Pa2 Pa 0.50000 0.50000 0.00000 1.00000
  Pa3 Pa 0.00000 0.00000 0.50000 1.00000
  Pa4 Pa 0.50000 0.00000 0.00000 1.00000
  Pa5 Pa 0.00000 0.50000 0.50000 1.00000
  Pa6 Pa 0.50000 0.00000 0.50000 1.00000
  Pa7 Pa 0.00000 0.50000 0.00000 1.00000
  Pa8 Pa 0.50000 0.50000 0.50000 1.00000
  Rh1 Rh 0.63401 0.12199 0.12199 1.00000
  Rh2 Rh 0.36599 0.87801 0.87801 1.00000
  Rh3 Rh 0.12199 0.12199 0.63401 1.00000
  Rh4 Rh 0.12199 0.12199 0.12199 1.00000
  Rh5 Rh 0.87801 0.87801 0.36599 1.00000
  Rh6 Rh 0.87801 0.87801 0.87801 1.00000
  Rh7 Rh 0.12199 0.63401 0.12199 1.00000
  Rh8 Rh 0.87801 0.36599 0.87801 1.00000
  Rh9 Rh 0.98713 0.33762 0.33762 1.00000
  Rh10 Rh 0.01287 0.66238 0.66238 1.00000
  Rh11 Rh 0.33762 0.33762 0.98713 1.00000
  Rh12 Rh 0.33762 0.33762 0.33762 1.00000
  Rh13 Rh 0.66238 0.66238 0.01287 1.00000
  Rh14 Rh 0.66238 0.66238 0.66238 1.00000
  Rh15 Rh 0.33762 0.98713 0.33762 1.00000
  Rh16 Rh 0.66238 0.01287 0.66238 1.00000

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