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PuTi14Nb

Alexandria ALEX

Alex-ID: agm067801074 · Space group: Pm (#6)

Basic Information

Formula
PuTi14Nb
Alex-ID
agm067801074
Elements
3
Sites
16
Space group
Pm (#6)
Crystal system
monoclinic
Volume
279.90
ų
Cell a
5.5926
Å
Cell b
5.7125
Å
Cell c
9.0731
Å
α angle
90.00
°
β angle
90.00
°
γ angle
105.07
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
PuTi14Nb
Pu
1.00 · 6.3%
Ti
14.00 · 87.5%
Nb
1.00 · 6.3%

Energy & Stability

Energy above hull
0.0448
eV/atom
Formation energy
0.0435
eV/atom
Corrected total energy
-134.2353
eV
Raw total energy
-134.2353
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0017
eV
DOS at Fermi level
21.4710
Total magnetisation
5.2588
μB

Additional Information

Prototype ID

ABC14_13_spg65

Decomposition

TiNb7 Pu Ti

Computed at

2024-10-22 20:11:16.826877

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: agm067801074).

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 agm067801074
data_agm067801074
_cell_length_a     5.59261
_cell_length_b     5.71250
_cell_length_c     9.07307
_cell_angle_alpha  90.00050
_cell_angle_beta   90.00188
_cell_angle_gamma  105.06649
_cell_volume       279.90051
_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
  Pu1 Pu 0.69544 0.09158 0.37547 1.00000
  Ti1 Ti 0.21001 0.72502 0.87565 1.00000
  Ti2 Ti 0.70314 0.09999 0.87560 1.00000
  Ti3 Ti 0.69723 0.59606 0.37569 1.00000
  Ti4 Ti 0.70422 0.59924 0.87567 1.00000
  Ti5 Ti 0.19675 0.22693 0.37564 1.00000
  Ti6 Ti 0.20767 0.22956 0.87566 1.00000
  Ti7 Ti 0.93716 0.40733 0.12231 1.00000
  Ti8 Ti 0.93715 0.40733 0.62893 1.00000
  Ti9 Ti 0.44232 0.03766 0.12425 1.00000
  Ti10 Ti 0.44233 0.03762 0.62677 1.00000
  Ti11 Ti 0.44114 0.53716 0.12306 1.00000
  Ti12 Ti 0.44108 0.53713 0.62820 1.00000
  Ti13 Ti 0.93731 0.90871 0.11952 1.00000
  Ti14 Ti 0.93730 0.90871 0.63178 1.00000
  Nb1 Nb 0.20044 0.72254 0.37557 1.00000
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