Np3(P3Rh10)2

Alexandria ALEX

Alex-ID: agm005583604 · Space group: Fm-3m (#225)

Alexandria Database API

Basic Information

Formula

Np3(P3Rh10)2

Alex-ID

agm005583604

Elements

Sites

Space group

Fm-3m (#225)

Crystal system

cubic

Volume

433.01

Å³

Cell a

8.4919

Cell b

8.4919

Cell c

8.4919

α angle

60.00

β angle

60.00

γ angle

60.00

Composition

Element Composition (atomic fraction)

Composition Info

Formula

Np3(P3Rh10)2

3.00 · 10.3%

6.00 · 20.7%

20.00 · 69.0%

Energy & Stability

Energy above hull

0.0628

eV/atom

Formation energy

-0.5630

eV/atom

Corrected total energy

-234.6375

Raw total energy

-234.6375

Electronic Structure

Indirect band gap

0.0000

Direct band gap

0.0000

DOS at Fermi level

51.7970

Total magnetisation

6.3838

μB

Additional Information

Prototype ID

A3B6C20_0_spg225

Decomposition

Np6P13Rh20 NpRh3 PRh2

Computed at

2023-06-08 21:42:54.935191

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: agm005583604).

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 agm005583604
data_agm005583604
_cell_length_a     8.49192
_cell_length_b     8.49192
_cell_length_c     8.49191
_cell_angle_alpha  60.00000
_cell_angle_beta   60.00001
_cell_angle_gamma  60.00001
_cell_volume       433.01422
_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
  Np1 Np 0.75000 0.75000 0.75000 1.00000
  Np2 Np 0.25000 0.25000 0.25000 1.00000
  Np3 Np 0.00000 0.00000 0.00000 1.00000
  P1 P 0.27165 0.72835 0.72835 1.00000
  P2 P 0.72835 0.27165 0.27165 1.00000
  P3 P 0.27165 0.27165 0.72835 1.00000
  P4 P 0.72835 0.27165 0.72835 1.00000
  P5 P 0.27165 0.72835 0.27165 1.00000
  P6 P 0.72835 0.72835 0.27165 1.00000
  Rh1 Rh 0.38122 0.38122 0.85633 1.00000
  Rh2 Rh 0.14368 0.61877 0.61877 1.00000
  Rh3 Rh 0.65989 1.00000 1.00000 1.00000
  Rh4 Rh 0.65989 0.34011 1.00000 1.00000
  Rh5 Rh 0.00000 0.00000 0.65989 1.00000
  Rh6 Rh 0.38122 0.85633 0.38122 1.00000
  Rh7 Rh 1.00000 0.34011 0.65989 1.00000
  Rh8 Rh 0.65989 1.00000 0.34011 1.00000
  Rh9 Rh 0.00000 0.65989 1.00000 1.00000
  Rh10 Rh 1.00000 1.00000 0.34011 1.00000
  Rh11 Rh 0.34011 0.00000 0.65989 1.00000
  Rh12 Rh 1.00000 0.34011 0.00000 1.00000
  Rh13 Rh 0.34011 0.65989 0.00000 1.00000
  Rh14 Rh 0.34011 0.00000 0.00000 1.00000
  Rh15 Rh 0.38122 0.38122 0.38122 1.00000
  Rh16 Rh 0.61878 0.61878 0.14367 1.00000
  Rh17 Rh 0.61878 0.61878 0.61878 1.00000
  Rh18 Rh 0.61878 0.14367 0.61878 1.00000
  Rh19 Rh 0.85632 0.38123 0.38123 1.00000
  Rh20 Rh 0.00000 0.65989 0.34011 1.00000

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