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NpCo2P

Alexandria ALEX

Alex-ID: agm069577673 · Space group: Cmcm (#63)

Basic Information

Formula
NpCo2P
Alex-ID
agm069577673
Elements
3
Sites
8
Space group
Cmcm (#63)
Crystal system
orthorhombic
Volume
116.67
ų
Cell a
3.6647
Å
Cell b
3.6550
Å
Cell c
8.9007
Å
α angle
90.00
°
β angle
101.87
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
NpCo2P
Np
2.00 · 25.0%
Co
4.00 · 50.0%
P
2.00 · 25.0%

Energy & Stability

Energy above hull
0.0464
eV/atom
Formation energy
-0.5304
eV/atom
Corrected total energy
-69.4396
eV
Raw total energy
-69.4396
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0047
eV
DOS at Fermi level
17.1670
Total magnetisation
6.3095
μB

Additional Information

Prototype ID

ABC2_2376_spg63

Decomposition

Np6Co20P13 NpCo Np2P

Computed at

2024-12-09 10:22:03

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: agm069577673).

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 agm069577673
data_agm069577673
_cell_length_a     3.66473
_cell_length_b     3.65499
_cell_length_c     8.90070
_cell_angle_alpha  90.00000
_cell_angle_beta   101.87287
_cell_angle_gamma  90.00000
_cell_volume       116.67045
_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 0.59890 0.75000 0.19798 1.00000
  Np2 Np 0.40110 0.25000 0.80202 1.00000
  Co1 Co 0.25050 0.75000 0.50101 1.00000
  Co2 Co 0.74950 0.25000 0.49899 1.00000
  Co3 Co 0.95198 0.75000 0.90383 1.00000
  Co4 Co 0.04802 0.25000 0.09617 1.00000
  P1 P 0.82221 0.75000 0.64437 1.00000
  P2 P 0.17779 0.25000 0.35563 1.00000
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