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PuTi3Nb2

Alexandria ALEX

Alex-ID: agm035659507 · Space group: Cmmm (#65)

Basic Information

Formula
PuTi3Nb2
Alex-ID
agm035659507
Elements
3
Sites
12
Space group
Cmmm (#65)
Crystal system
orthorhombic
Volume
220.83
ų
Cell a
7.4266
Å
Cell b
7.4266
Å
Cell c
6.5802
Å
α angle
90.01
°
β angle
90.01
°
γ angle
142.52
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
PuTi3Nb2
Pu
2.00 · 16.7%
Ti
6.00 · 50.0%
Nb
4.00 · 33.3%

Energy & Stability

Energy above hull
0.0923
eV/atom
Formation energy
0.0854
eV/atom
Corrected total energy
-115.2880
eV
Raw total energy
-115.2880
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0002
eV
DOS at Fermi level
20.1416
Total magnetisation
10.4450
μB

Additional Information

Prototype ID

AB2C3_2512_spg10

Decomposition

TiNb7 Pu Ti

Computed at

2024-10-15 14:21:32.022458

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: agm035659507).

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 agm035659507
data_agm035659507
_cell_length_a     7.42657
_cell_length_b     7.42657
_cell_length_c     6.58020
_cell_angle_alpha  90.00921
_cell_angle_beta   90.00921
_cell_angle_gamma  142.52159
_cell_volume       220.82595
_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 0.66589 0.33411 0.50000 1.00000
  Pu2 Pu 0.33411 0.66589 0.50000 1.00000
  Ti1 Ti 0.15809 0.84212 0.77195 1.00000
  Ti2 Ti 0.49999 0.49999 0.24515 1.00000
  Ti3 Ti 0.84191 0.15788 0.22805 1.00000
  Ti4 Ti 0.15788 0.84191 0.22805 1.00000
  Ti5 Ti 0.84212 0.15809 0.77195 1.00000
  Ti6 Ti 0.50001 0.50001 0.75485 1.00000
  Nb1 Nb 0.00000 0.00000 0.50000 1.00000
  Nb2 Nb 0.00000 0.00000 0.00000 1.00000
  Nb3 Nb 0.66732 0.33268 0.00000 1.00000
  Nb4 Nb 0.33268 0.66732 0.00000 1.00000
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