Navigation

HEAS Data Platform · Materials Science Database

NpScP2Rh5

Alexandria ALEX

Alex-ID: agm005148958 · Space group: P4/mmm (#123)

Alexandria Database API

Basic Information

Formula
NpScP2Rh5
Alex-ID
agm005148958
Elements
4
Sites
9
Space group
P4/mmm (#123)
Crystal system
tetragonal
Volume
166.76
ų
Cell a
4.0128
Å
Cell b
4.0128
Å
Cell c
10.3561
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
NpScP2Rh5
Np
1.00 · 11.1%
Sc
1.00 · 11.1%
P
2.00 · 22.2%
Rh
5.00 · 55.6%

Energy & Stability

Energy above hull
0.2755
eV/atom
Formation energy
-0.5764
eV/atom
Corrected total energy
-72.0371
eV
Raw total energy
-72.0371
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0067
eV
DOS at Fermi level
10.2066
Total magnetisation
3.7834
μB

Additional Information

Prototype ID

ABC2D5_209_spg123

Decomposition

Sc3P4Rh7 Np5Sc3(P3Rh4)4 NpRh3 PRh2

Computed at

2023-01-17 21:15:40.674764

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: agm005148958).

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 agm005148958
data_agm005148958
_cell_length_a     4.01279
_cell_length_b     4.01279
_cell_length_c     10.35607
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       166.75827
_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 0.00000 0.00000 0.50000 1.00000
  Sc1 Sc 0.00000 0.00000 0.00000 1.00000
  P1 P 0.50000 0.50000 0.27935 1.00000
  P2 P 0.50000 0.50000 0.72065 1.00000
  Rh1 Rh 0.00000 0.50000 0.18047 1.00000
  Rh2 Rh 0.50000 0.00000 0.18047 1.00000
  Rh3 Rh 0.00000 0.50000 0.81953 1.00000
  Rh4 Rh 0.50000 0.00000 0.81953 1.00000
  Rh5 Rh 0.50000 0.50000 0.50000 1.00000
Get direct link