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Pm2NpRhO8

Alexandria ALEX

Alex-ID: agm004905018 · Space group: Cmmm (#65)

Basic Information

Formula
Pm2NpRhO8
Alex-ID
agm004905018
Elements
4
Sites
12
Space group
Cmmm (#65)
Crystal system
orthorhombic
Volume
178.34
ų
Cell a
5.1316
Å
Cell b
5.1320
Å
Cell c
6.7762
Å
α angle
90.05
°
β angle
90.02
°
γ angle
92.04
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pm2NpRhO8
Pm
2.00 · 16.7%
Np
1.00 · 8.3%
Rh
1.00 · 8.3%
O
8.00 · 66.7%

Energy & Stability

Energy above hull
0.1680
eV/atom
Formation energy
-2.8923
eV/atom
Corrected total energy
-104.1664
eV
Raw total energy
-98.5481
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0045
eV
DOS at Fermi level
9.6264
Total magnetisation
1.6853
μB

Additional Information

Prototype ID

ABC2D8_894_spg65

Decomposition

Pm6NpO12 Np(RhO3)2 PmNpO5 RhO2

Computed at

2023-01-06 04:38:33.282787

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: agm004905018).

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 agm004905018
data_agm004905018
_cell_length_a     5.13163
_cell_length_b     5.13203
_cell_length_c     6.77616
_cell_angle_alpha  90.04770
_cell_angle_beta   90.02196
_cell_angle_gamma  92.03804
_cell_volume       178.34176
_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
  Pm1 Pm 0.49596 0.49584 0.74006 1.00000
  Pm2 Pm 0.50404 0.50416 0.25994 1.00000
  Np1 Np 0.00000 0.00000 0.00000 1.00000
  Rh1 Rh 0.00000 0.00000 0.50000 1.00000
  O1 O 0.17239 0.82297 0.24855 1.00000
  O2 O 0.71485 0.71590 0.99754 1.00000
  O3 O 0.82352 0.17300 0.24862 1.00000
  O4 O 0.82761 0.17703 0.75145 1.00000
  O5 O 0.28515 0.28410 0.00246 1.00000
  O6 O 0.17648 0.82700 0.75138 1.00000
  O7 O 0.72261 0.72279 0.50412 1.00000
  O8 O 0.27739 0.27721 0.49588 1.00000
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