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PrPuAs2Rh5

Alexandria ALEX

Alex-ID: agm057598685 · Space group: P4/mmm (#123)

Alexandria Database API

Basic Information

Formula
PrPuAs2Rh5
Alex-ID
agm057598685
Elements
4
Sites
9
Space group
P4/mmm (#123)
Crystal system
tetragonal
Volume
159.73
ų
Cell a
4.2031
Å
Cell b
4.2031
Å
Cell c
9.0415
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
PrPuAs2Rh5
Pr
1.00 · 11.1%
Pu
1.00 · 11.1%
As
2.00 · 22.2%
Rh
5.00 · 55.6%

Energy & Stability

Energy above hull
0.0564
eV/atom
Formation energy
-0.6882
eV/atom
Corrected total energy
-71.3661
eV
Raw total energy
-71.3661
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0001
eV
DOS at Fermi level
17.0661
Total magnetisation
3.6957
μB

Additional Information

Prototype ID

ABC2D5_209_spg123

Decomposition

PuRh2 Pr6As13Rh20 Pr7As12Rh17

Computed at

2024-10-16 03:06:31.048810

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: agm057598685).

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 agm057598685
data_agm057598685
_cell_length_a     4.20314
_cell_length_b     4.20314
_cell_length_c     9.04154
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       159.73158
_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 0.00000 0.00000 1.00000
  Pu1 Pu 0.00000 0.00000 0.50000 1.00000
  As1 As 0.50000 0.50000 0.14448 1.00000
  As2 As 0.50000 0.50000 0.85552 1.00000
  Rh1 Rh 0.00000 0.50000 0.27844 1.00000
  Rh2 Rh 0.50000 0.00000 0.27844 1.00000
  Rh3 Rh 0.00000 0.50000 0.72156 1.00000
  Rh4 Rh 0.50000 0.00000 0.72156 1.00000
  Rh5 Rh 0.50000 0.50000 0.50000 1.00000
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