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Pr2NiAs3Rh4

Alexandria ALEX

Alex-ID: agm004531723 · Space group: P-4m2 (#115)

Basic Information

Formula
Pr2NiAs3Rh4
Alex-ID
agm004531723
Elements
4
Sites
10
Space group
P-4m2 (#115)
Crystal system
tetragonal
Volume
182.04
ų
Cell a
4.2407
Å
Cell b
4.2407
Å
Cell c
10.1225
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pr2NiAs3Rh4
Pr
2.00 · 20.0%
Ni
1.00 · 10.0%
As
3.00 · 30.0%
Rh
4.00 · 40.0%

Energy & Stability

Energy above hull
0.0337
eV/atom
Formation energy
-0.8287
eV/atom
Corrected total energy
-66.9929
eV
Raw total energy
-66.9929
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
8.2887
Total magnetisation
0.4103
μB

Additional Information

Prototype ID

AB2C3D4_7_spg115

Decomposition

Pr7As12Rh17 PrAsRh2 PrNiAs PrNi5

Computed at

2022-06-21 19:03:29.328006

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: agm004531723).

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 agm004531723
data_agm004531723
_cell_length_a     4.24070
_cell_length_b     4.24070
_cell_length_c     10.12246
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       182.03794
_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 0.50000 0.00000 0.26063 1.00000
  Pr2 Pr 0.00000 0.50000 0.73937 1.00000
  Ni1 Ni 0.50000 0.50000 0.50000 1.00000
  As1 As 0.00000 0.00000 0.50000 1.00000
  As2 As 0.50000 0.00000 0.86242 1.00000
  As3 As 0.00000 0.50000 0.13758 1.00000
  Rh1 Rh 0.50000 0.50000 0.00000 1.00000
  Rh2 Rh 0.00000 0.00000 0.00000 1.00000
  Rh3 Rh 0.50000 0.00000 0.62383 1.00000
  Rh4 Rh 0.00000 0.50000 0.37617 1.00000
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