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NpFeCoP2

Alexandria ALEX

Alex-ID: agm079127716 · Space group: P4/nmm (#129)

Basic Information

Formula
NpFeCoP2
Alex-ID
agm079127716
Elements
4
Sites
10
Space group
P4/nmm (#129)
Crystal system
tetragonal
Volume
137.69
ų
Cell a
3.9296
Å
Cell b
3.9296
Å
Cell c
8.9165
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
NpFeCoP2
Np
2.00 · 20.0%
Fe
2.00 · 20.0%
Co
2.00 · 20.0%
P
4.00 · 40.0%

Energy & Stability

Energy above hull
0.0098
eV/atom
Formation energy
-0.7320
eV/atom
Corrected total energy
-86.0141
eV
Raw total energy
-86.0141
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0104
eV
DOS at Fermi level
19.4908
Total magnetisation
5.3732
μB

Additional Information

Prototype ID

ABCD2_94_spg129

Decomposition

NpFeCoP2

Computed at

2025-01-10 01:33:00

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: agm079127716).

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 agm079127716
data_agm079127716
_cell_length_a     3.92961
_cell_length_b     3.92961
_cell_length_c     8.91655
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       137.68765
_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 0.00000 0.50000 0.75072 1.00000
  Np2 Np 0.50000 0.00000 0.24928 1.00000
  Fe1 Fe 0.00000 0.00000 0.50000 1.00000
  Fe2 Fe 0.50000 0.50000 0.50000 1.00000
  Co1 Co 0.00000 0.50000 0.11396 1.00000
  Co2 Co 0.50000 0.00000 0.88604 1.00000
  P1 P 0.00000 0.00000 0.00000 1.00000
  P2 P 0.50000 0.50000 0.00000 1.00000
  P3 P 0.00000 0.50000 0.36609 1.00000
  P4 P 0.50000 0.00000 0.63391 1.00000
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