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Np3(CoPb)2

Alexandria ALEX

Alex-ID: agm010034740 · Space group: P-1 (#2)

Basic Information

Formula
Np3(CoPb)2
Alex-ID
agm010034740
Elements
3
Sites
7
Space group
P-1 (#2)
Crystal system
triclinic
Volume
148.20
ų
Cell a
4.6803
Å
Cell b
6.0153
Å
Cell c
5.9964
Å
α angle
86.51
°
β angle
110.93
°
γ angle
109.61
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Np3(CoPb)2
Np
3.00 · 42.9%
Co
2.00 · 28.6%
Pb
2.00 · 28.6%

Energy & Stability

Energy above hull
0.3927
eV/atom
Formation energy
0.2832
eV/atom
Corrected total energy
-58.5041
eV
Raw total energy
-58.5041
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0002
eV
DOS at Fermi level
12.4711
Total magnetisation
6.9468
μB

Additional Information

Prototype ID

A2B2C3_1676_spg12

Decomposition

NpCo Np Pb

Computed at

2024-03-04 09:27:34.613458

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: agm010034740).

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 agm010034740
data_agm010034740
_cell_length_a     4.68028
_cell_length_b     6.01532
_cell_length_c     5.99645
_cell_angle_alpha  86.50581
_cell_angle_beta   110.92957
_cell_angle_gamma  109.60933
_cell_volume       148.20268
_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 0.00000 0.00000 1.00000
  Np2 Np 0.88562 0.38886 0.14299 1.00000
  Np3 Np 0.11438 0.61114 0.85701 1.00000
  Co1 Co 0.51748 0.40200 0.28581 1.00000
  Co2 Co 0.48252 0.59800 0.71419 1.00000
  Pb1 Pb 0.62357 0.85521 0.36932 1.00000
  Pb2 Pb 0.37643 0.14479 0.63068 1.00000
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