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Np3(FePb)2

Alexandria ALEX

Alex-ID: agm009642644 · Space group: P2/m (#10)

Basic Information

Formula
Np3(FePb)2
Alex-ID
agm009642644
Elements
3
Sites
7
Space group
P2/m (#10)
Crystal system
monoclinic
Volume
156.70
ų
Cell a
4.2428
Å
Cell b
5.0533
Å
Cell c
7.6302
Å
α angle
90.04
°
β angle
106.69
°
γ angle
89.99
°

Composition

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

Energy & Stability

Energy above hull
0.3192
eV/atom
Formation energy
0.2961
eV/atom
Corrected total energy
-61.0915
eV
Raw total energy
-61.0915
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0028
eV
DOS at Fermi level
10.0163
Total magnetisation
6.1349
μB

Additional Information

Prototype ID

A2B2C3_32_spg10

Decomposition

NpFe Np Pb

Computed at

2024-03-25 12:20:54.599488

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: agm009642644).

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 agm009642644
data_agm009642644
_cell_length_a     4.24283
_cell_length_b     5.05334
_cell_length_c     7.63025
_cell_angle_alpha  90.03608
_cell_angle_beta   106.68950
_cell_angle_gamma  89.98959
_cell_volume       156.70436
_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 0.20524 0.99989 0.41296 1.00000
  Np3 Np 0.79476 0.00011 0.58704 1.00000
  Fe1 Fe 0.58542 0.00004 0.18149 1.00000
  Fe2 Fe 0.41458 0.99996 0.81851 1.00000
  Pb1 Pb 0.63744 0.50003 0.27393 1.00000
  Pb2 Pb 0.36256 0.49997 0.72607 1.00000
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