Navigation

HEAS Data Platform · Materials Science Database

PrNp(SiRh)4

Alexandria ALEX

Alex-ID: agm021940902 · Space group: P4/mmm (#123)

Basic Information

Formula
PrNp(SiRh)4
Alex-ID
agm021940902
Elements
4
Sites
10
Space group
P4/mmm (#123)
Crystal system
tetragonal
Volume
169.47
ų
Cell a
4.0808
Å
Cell b
4.0808
Å
Cell c
10.1761
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
PrNp(SiRh)4
Pr
1.00 · 10.0%
Np
1.00 · 10.0%
Si
4.00 · 40.0%
Rh
4.00 · 40.0%

Energy & Stability

Energy above hull
0.0084
eV/atom
Formation energy
-0.9168
eV/atom
Corrected total energy
-77.9909
eV
Raw total energy
-77.9909
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
16.3596
Total magnetisation
4.0741
μB

Additional Information

Prototype ID

ABC4D4_3_spg123

Decomposition

Np(SiRh)2 Pr(SiRh)2

Computed at

2025-01-03 12:19:37

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: agm021940902).

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 agm021940902
data_agm021940902
_cell_length_a     4.08084
_cell_length_b     4.08084
_cell_length_c     10.17613
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       169.46616
_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 0.50000 0.50000 1.00000
  Np1 Np 0.00000 0.00000 0.00000 1.00000
  Si1 Si 0.50000 0.50000 0.12039 1.00000
  Si2 Si 0.00000 0.00000 0.62471 1.00000
  Si3 Si 0.00000 0.00000 0.37529 1.00000
  Si4 Si 0.50000 0.50000 0.87961 1.00000
  Rh1 Rh 0.00000 0.50000 0.24595 1.00000
  Rh2 Rh 0.50000 0.00000 0.75405 1.00000
  Rh3 Rh 0.50000 0.00000 0.24595 1.00000
  Rh4 Rh 0.00000 0.50000 0.75405 1.00000
Get direct link