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Np2Cu2O7

Alexandria ALEX

Alex-ID: agm005572004 · Space group: P1 (#1)

Basic Information

Formula
Np2Cu2O7
Alex-ID
agm005572004
Elements
3
Sites
11
Space group
P1 (#1)
Crystal system
triclinic
Volume
159.33
ų
Cell a
5.2270
Å
Cell b
7.4278
Å
Cell c
6.7473
Å
α angle
76.60
°
β angle
53.20
°
γ angle
51.29
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Np2Cu2O7
Np
2.00 · 18.2%
Cu
2.00 · 18.2%
O
7.00 · 63.6%

Energy & Stability

Energy above hull
0.0485
eV/atom
Formation energy
-2.4938
eV/atom
Corrected total energy
-96.3407
eV
Raw total energy
-91.4246
eV

Electronic Structure

Indirect band gap
0.0973
eV
Direct band gap
0.1520
eV
DOS at Fermi level
5.3596
Total magnetisation
1.9818
μB

Additional Information

Prototype ID

A2B2C7_970_spg1

Decomposition

NpO3 CuO Cu

Computed at

2023-06-05 03:16:28.793229

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: agm005572004).

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 agm005572004
data_agm005572004
_cell_length_a     5.22700
_cell_length_b     7.42778
_cell_length_c     6.74730
_cell_angle_alpha  76.60030
_cell_angle_beta   53.19936
_cell_angle_gamma  51.28542
_cell_volume       159.33122
_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 0.29144 0.75943 0.32020 1.00000
  Np2 Np 0.51054 0.34155 0.67930 1.00000
  Cu1 Cu 0.40589 0.85385 0.75662 1.00000
  Cu2 Cu 0.50594 0.17770 0.22376 1.00000
  O1 O 0.14530 0.10272 0.36227 1.00000
  O2 O 0.88194 0.56078 0.00202 1.00000
  O3 O 0.67891 0.98236 0.64576 1.00000
  O4 O 0.67346 0.27242 0.89282 1.00000
  O5 O 0.07494 0.86883 0.11949 1.00000
  O6 O 0.47464 0.65957 0.55800 1.00000
  O7 O 0.35700 0.42080 0.43977 1.00000
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