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NpCoPN

Alexandria ALEX

Alex-ID: agm019633367 · Space group: R-3m (#166)

Basic Information

Formula
NpCoPN
Alex-ID
agm019633367
Elements
4
Sites
8
Space group
R-3m (#166)
Crystal system
trigonal
Volume
115.04
ų
Cell a
9.8828
Å
Cell b
9.8828
Å
Cell c
9.8828
Å
α angle
21.64
°
β angle
21.64
°
γ angle
21.64
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
NpCoPN
Np
2.00 · 25.0%
Co
2.00 · 25.0%
P
2.00 · 25.0%
N
2.00 · 25.0%

Energy & Stability

Energy above hull
0.0724
eV/atom
Formation energy
-1.0050
eV/atom
Corrected total energy
-74.8935
eV
Raw total energy
-74.8935
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0207
eV
DOS at Fermi level
13.7496
Total magnetisation
5.5193
μB

Additional Information

Prototype ID

ABCD_1543_spg166

Decomposition

NpCoPN

Computed at

2025-02-07 12:15:47

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: agm019633367).

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 agm019633367
data_agm019633367
_cell_length_a     9.88279
_cell_length_b     9.88279
_cell_length_c     9.88279
_cell_angle_alpha  21.64104
_cell_angle_beta   21.64104
_cell_angle_gamma  21.64104
_cell_volume       115.04285
_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 0.88296 0.88296 0.88296 1.00000
  Np2 Np 0.11704 0.11704 0.11704 1.00000
  Co1 Co 0.30575 0.30575 0.30575 1.00000
  Co2 Co 0.69425 0.69425 0.69425 1.00000
  P1 P 0.38180 0.38180 0.38180 1.00000
  P2 P 0.61820 0.61820 0.61820 1.00000
  N1 N 0.19526 0.19526 0.19526 1.00000
  N2 N 0.80474 0.80474 0.80474 1.00000
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