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ZrNpNb3

Alexandria ALEX

Alex-ID: agm070525268 · Space group: P2_1/m (#11)

Basic Information

Formula
ZrNpNb3
Alex-ID
agm070525268
Elements
3
Sites
10
Space group
P2_1/m (#11)
Crystal system
monoclinic
Volume
195.45
ų
Cell a
4.8161
Å
Cell b
5.6680
Å
Cell c
7.3165
Å
α angle
78.14
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
ZrNpNb3
Zr
2.00 · 20.0%
Np
2.00 · 20.0%
Nb
6.00 · 60.0%

Energy & Stability

Energy above hull
0.1787
eV/atom
Formation energy
0.1736
eV/atom
Corrected total energy
-101.6598
eV
Raw total energy
-101.6598
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
16.5004
Total magnetisation
5.2926
μB

Additional Information

Prototype ID

ABC3_113_spg162

Decomposition

Zr Np ZrNb17

Computed at

2024-10-23 02:10:44.212169

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: agm070525268).

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 agm070525268
data_agm070525268
_cell_length_a     4.81605
_cell_length_b     5.66797
_cell_length_c     7.31647
_cell_angle_alpha  78.13797
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       195.45460
_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
  Zr1 Zr 0.75000 0.94107 0.84481 1.00000
  Zr2 Zr 0.25000 0.05893 0.15519 1.00000
  Np1 Np 0.75000 0.53849 0.65737 1.00000
  Np2 Np 0.25000 0.46151 0.34263 1.00000
  Nb1 Nb 0.25000 0.26542 0.73999 1.00000
  Nb2 Nb 0.75000 0.16047 0.43762 1.00000
  Nb3 Nb 0.75000 0.73458 0.26001 1.00000
  Nb4 Nb 0.75000 0.36557 0.04014 1.00000
  Nb5 Nb 0.25000 0.83953 0.56238 1.00000
  Nb6 Nb 0.25000 0.63443 0.95986 1.00000
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