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Np(RhO4)2

Alexandria ALEX

Alex-ID: agm005994966 · Space group: C2/m (#12)

Basic Information

Formula
Np(RhO4)2
Alex-ID
agm005994966
Elements
3
Sites
11
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
134.81
ų
Cell a
4.0662
Å
Cell b
5.9094
Å
Cell c
6.9032
Å
α angle
125.62
°
β angle
89.92
°
γ angle
91.12
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Np(RhO4)2
Np
1.00 · 9.1%
Rh
2.00 · 18.2%
O
8.00 · 72.7%

Energy & Stability

Energy above hull
0.2166
eV/atom
Formation energy
-1.6555
eV/atom
Corrected total energy
-85.5202
eV
Raw total energy
-79.9019
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0460
eV
DOS at Fermi level
8.4234
Total magnetisation
0.5330
μB

Additional Information

Prototype ID

AB2C8_545_spg12

Decomposition

RhO5 NpO3 RhO2

Computed at

2023-09-28 12:00:10

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: agm005994966).

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 agm005994966
data_agm005994966
_cell_length_a     4.06620
_cell_length_b     5.90944
_cell_length_c     6.90320
_cell_angle_alpha  125.61685
_cell_angle_beta   89.91721
_cell_angle_gamma  91.11765
_cell_volume       134.81050
_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 0.99999 1.00000
  Rh1 Rh 0.24926 0.24133 0.61940 1.00000
  Rh2 Rh 0.75074 0.75867 0.38058 1.00000
  O1 O 0.24956 0.82677 0.41292 1.00000
  O2 O 0.75044 0.17323 0.58706 1.00000
  O3 O 0.76852 0.79829 0.11402 1.00000
  O4 O 0.23411 0.20558 0.31815 1.00000
  O5 O 0.26608 0.63850 0.81902 1.00000
  O6 O 0.23148 0.20172 0.88597 1.00000
  O7 O 0.76589 0.79442 0.68183 1.00000
  O8 O 0.73392 0.36150 0.18097 1.00000
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