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NpNb3Zn2

Alexandria ALEX

Alex-ID: agm071885751 · Space group: P6/mmm (#191)

Basic Information

Formula
NpNb3Zn2
Alex-ID
agm071885751
Elements
3
Sites
6
Space group
P6/mmm (#191)
Crystal system
hexagonal
Volume
118.43
ų
Cell a
5.3949
Å
Cell b
5.3949
Å
Cell c
4.6983
Å
α angle
90.00
°
β angle
90.00
°
γ angle
120.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
NpNb3Zn2
Np
1.00 · 16.7%
Nb
3.00 · 50.0%
Zn
2.00 · 33.3%

Energy & Stability

Energy above hull
0.4266
eV/atom
Formation energy
0.3393
eV/atom
Corrected total energy
-43.6704
eV
Raw total energy
-43.6704
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
14.2853
Total magnetisation
3.8814
μB

Additional Information

Prototype ID

AB2C3_1_spg191

Decomposition

Nb6Zn7 Np Nb

Computed at

2024-09-13 13:23:26.948505

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: agm071885751).

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 agm071885751
data_agm071885751
_cell_length_a     5.39494
_cell_length_b     5.39494
_cell_length_c     4.69834
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  120.00000
_cell_volume       118.42623
_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
  Nb1 Nb 0.50000 0.50000 0.50000 1.00000
  Nb2 Nb 0.00000 0.50000 0.50000 1.00000
  Nb3 Nb 0.50000 0.00000 0.50000 1.00000
  Zn1 Zn 0.66667 0.33333 0.00000 1.00000
  Zn2 Zn 0.33333 0.66667 0.00000 1.00000
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