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Np6Cu8P8O3

Alexandria ALEX

Alex-ID: agm008777960 · Space group: C222 (#21)

Alexandria Database API

Basic Information

Formula
Np6Cu8P8O3
Alex-ID
agm008777960
Elements
4
Sites
25
Space group
C222 (#21)
Crystal system
orthorhombic
Volume
382.87
ų
Cell a
13.9357
Å
Cell b
13.9357
Å
Cell c
5.2893
Å
α angle
90.00
°
β angle
90.00
°
γ angle
158.12
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Np6Cu8P8O3
Np
6.00 · 24.0%
Cu
8.00 · 32.0%
P
8.00 · 32.0%
O
3.00 · 12.0%

Energy & Stability

Energy above hull
0.0437
eV/atom
Formation energy
-1.0231
eV/atom
Corrected total energy
-194.6560
eV
Raw total energy
-192.5491
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0010
eV
DOS at Fermi level
40.7916
Total magnetisation
21.9940
μB

Additional Information

Prototype ID

A3B6C8D8_1_spg21

Decomposition

Np(CuP)2 NpCuPO NpP Cu

Computed at

2024-11-02 16:33:53.041830

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: agm008777960).

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 agm008777960
data_agm008777960
_cell_length_a     13.93567
_cell_length_b     13.93567
_cell_length_c     5.28928
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  158.11565
_cell_volume       382.87032
_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 0.19175 0.29096 0.74135 1.00000
  Np2 Np 0.70904 0.80825 0.25865 1.00000
  Np3 Np 0.29096 0.19175 0.25865 1.00000
  Np4 Np 0.80825 0.70904 0.74135 1.00000
  Np5 Np 0.00000 0.50000 0.24966 1.00000
  Np6 Np 0.50000 0.00000 0.75034 1.00000
  Cu1 Cu 0.14931 0.85069 0.50000 1.00000
  Cu2 Cu 0.65030 0.34970 0.00000 1.00000
  Cu3 Cu 0.64934 0.35066 0.50000 1.00000
  Cu4 Cu 0.14927 0.85073 0.00000 1.00000
  Cu5 Cu 0.35066 0.64934 0.50000 1.00000
  Cu6 Cu 0.85073 0.14927 0.00000 1.00000
  Cu7 Cu 0.85069 0.14931 0.50000 1.00000
  Cu8 Cu 0.34970 0.65030 0.00000 1.00000
  P1 P 0.35031 0.15765 0.75392 1.00000
  P2 P 0.84235 0.64969 0.24608 1.00000
  P3 P 0.15765 0.35031 0.24608 1.00000
  P4 P 0.64969 0.84235 0.75392 1.00000
  P5 P 0.04526 0.45254 0.74904 1.00000
  P6 P 0.54746 0.95474 0.25096 1.00000
  P7 P 0.45254 0.04526 0.25096 1.00000
  P8 P 0.95474 0.54746 0.74904 1.00000
  O1 O 0.00000 0.00000 0.50000 1.00000
  O2 O 0.00000 0.00000 0.00000 1.00000
  O3 O 0.50000 0.50000 0.50000 1.00000
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