Navigation

HEAS Data Platform · Materials Science Database

HfNpCuO6

Alexandria ALEX

Alex-ID: agm005077902 · Space group: P-31c (#163)

Basic Information

Formula
HfNpCuO6
Alex-ID
agm005077902
Elements
4
Sites
18
Space group
P-31c (#163)
Crystal system
trigonal
Volume
236.46
ų
Cell a
5.5134
Å
Cell b
5.5134
Å
Cell c
8.9826
Å
α angle
90.00
°
β angle
90.00
°
γ angle
120.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
HfNpCuO6
Hf
2.00 · 11.1%
Np
2.00 · 11.1%
Cu
2.00 · 11.1%
O
12.00 · 66.7%

Energy & Stability

Energy above hull
0.1968
eV/atom
Formation energy
-2.8013
eV/atom
Corrected total energy
-164.0305
eV
Raw total energy
-155.6030
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0122
eV
DOS at Fermi level
14.3684
Total magnetisation
1.0558
μB

Additional Information

Prototype ID

ABCD6_10_spg163

Decomposition

NpO3 HfO2 CuO

Computed at

2022-08-09 09:28:32.074529

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: agm005077902).

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 agm005077902
data_agm005077902
_cell_length_a     5.51336
_cell_length_b     5.51336
_cell_length_c     8.98257
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  120.00000
_cell_volume       236.46310
_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
  Hf1 Hf 0.33333 0.66667 0.25000 1.00000
  Hf2 Hf 0.66667 0.33333 0.75000 1.00000
  Np1 Np 0.66667 0.33333 0.25000 1.00000
  Np2 Np 0.33333 0.66667 0.75000 1.00000
  Cu1 Cu 0.00000 0.00000 0.00000 1.00000
  Cu2 Cu 0.00000 0.00000 0.50000 1.00000
  O1 O 0.65022 0.64494 0.13338 1.00000
  O2 O 0.99472 0.34978 0.13338 1.00000
  O3 O 0.34978 0.99472 0.63338 1.00000
  O4 O 0.00528 0.65022 0.86662 1.00000
  O5 O 0.35505 0.34978 0.36662 1.00000
  O6 O 0.99472 0.64494 0.36662 1.00000
  O7 O 0.64495 0.99472 0.86662 1.00000
  O8 O 0.65022 0.00528 0.36662 1.00000
  O9 O 0.00528 0.35506 0.63338 1.00000
  O10 O 0.35505 0.00528 0.13338 1.00000
  O11 O 0.64495 0.65022 0.63338 1.00000
  O12 O 0.34978 0.35506 0.86662 1.00000
Get direct link