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NpReO6

Alexandria ALEX

Alex-ID: agm005807067 · Space group: P4_2/mcm (#132)

Basic Information

Formula
NpReO6
Alex-ID
agm005807067
Elements
3
Sites
16
Space group
P4_2/mcm (#132)
Crystal system
tetragonal
Volume
186.95
ų
Cell a
4.7271
Å
Cell b
4.7271
Å
Cell c
8.3664
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
NpReO6
Np
2.00 · 12.5%
Re
2.00 · 12.5%
O
12.00 · 75.0%

Energy & Stability

Energy above hull
0.2779
eV/atom
Formation energy
-2.4223
eV/atom
Corrected total energy
-149.0330
eV
Raw total energy
-140.6056
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0030
eV
DOS at Fermi level
9.3329
Total magnetisation
4.0234
μB

Additional Information

Prototype ID

ABC6_22_spg84

Decomposition

NpO3 ReO3

Computed at

2023-07-25 00:57:26.890382

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: agm005807067).

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 agm005807067
data_agm005807067
_cell_length_a     4.72705
_cell_length_b     4.72705
_cell_length_c     8.36644
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       186.94850
_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 0.50000 0.50000 0.75000 1.00000
  Np2 Np 0.50000 0.50000 0.25000 1.00000
  Re1 Re 0.00000 0.00000 0.50000 1.00000
  Re2 Re 0.00000 0.00000 0.00000 1.00000
  O1 O 0.21260 0.21284 0.34508 1.00000
  O2 O 0.78740 0.78716 0.34508 1.00000
  O3 O 0.78716 0.21260 0.84508 1.00000
  O4 O 0.21284 0.78740 0.84508 1.00000
  O5 O 0.78740 0.78716 0.65492 1.00000
  O6 O 0.21260 0.21284 0.65492 1.00000
  O7 O 0.21284 0.78740 0.15492 1.00000
  O8 O 0.78716 0.21260 0.15492 1.00000
  O9 O 0.28125 0.71901 0.50000 1.00000
  O10 O 0.71875 0.28099 0.50000 1.00000
  O11 O 0.28099 0.28125 0.00000 1.00000
  O12 O 0.71901 0.71875 0.00000 1.00000
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