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NpTi5Nb2

Alexandria ALEX

Alex-ID: agm044656675 · Space group: R-3m (#166)

Basic Information

Formula
NpTi5Nb2
Alex-ID
agm044656675
Elements
3
Sites
8
Space group
R-3m (#166)
Crystal system
trigonal
Volume
142.09
ų
Cell a
7.8435
Å
Cell b
7.8435
Å
Cell c
7.8435
Å
α angle
35.05
°
β angle
35.05
°
γ angle
35.05
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
NpTi5Nb2
Np
1.00 · 12.5%
Ti
5.00 · 62.5%
Nb
2.00 · 25.0%

Energy & Stability

Energy above hull
0.1275
eV/atom
Formation energy
0.1223
eV/atom
Corrected total energy
-71.5763
eV
Raw total energy
-71.5763
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0015
eV
DOS at Fermi level
13.0796
Total magnetisation
5.2250
μB

Additional Information

Prototype ID

AB2C5_61_spg166

Decomposition

TiNb7 Np Ti

Computed at

2024-10-15 14:12:53.616560

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: agm044656675).

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 agm044656675
data_agm044656675
_cell_length_a     7.84348
_cell_length_b     7.84348
_cell_length_c     7.84348
_cell_angle_alpha  35.04694
_cell_angle_beta   35.04694
_cell_angle_gamma  35.04694
_cell_volume       142.08633
_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
  Ti1 Ti 0.50000 0.50000 0.50000 1.00000
  Ti2 Ti 0.37438 0.37438 0.37438 1.00000
  Ti3 Ti 0.87382 0.87382 0.87382 1.00000
  Ti4 Ti 0.12618 0.12618 0.12618 1.00000
  Ti5 Ti 0.62562 0.62562 0.62562 1.00000
  Nb1 Nb 0.75193 0.75193 0.75193 1.00000
  Nb2 Nb 0.24807 0.24807 0.24807 1.00000
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