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Pu3(NpTi)2

Alexandria ALEX

Alex-ID: agm009239496 · Space group: C2/m (#12)

Basic Information

Formula
Pu3(NpTi)2
Alex-ID
agm009239496
Elements
3
Sites
7
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
137.93
ų
Cell a
2.8959
Å
Cell b
7.4142
Å
Cell c
7.5565
Å
α angle
119.37
°
β angle
101.05
°
γ angle
89.97
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pu3(NpTi)2
Pu
3.00 · 42.9%
Np
2.00 · 28.6%
Ti
2.00 · 28.6%

Energy & Stability

Energy above hull
0.2265
eV/atom
Formation energy
0.2265
eV/atom
Corrected total energy
-83.0818
eV
Raw total energy
-83.0818
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0009
eV
DOS at Fermi level
16.9695
Total magnetisation
0.7490
μB

Additional Information

Prototype ID

A2B2C3_268_spg2

Decomposition

Pu Np Ti

Computed at

2024-03-21 19:48:35.154080

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: agm009239496).

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 agm009239496
data_agm009239496
_cell_length_a     2.89589
_cell_length_b     7.41415
_cell_length_c     7.55649
_cell_angle_alpha  119.37467
_cell_angle_beta   101.04594
_cell_angle_gamma  89.97218
_cell_volume       137.93217
_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 0.00000 0.00000 0.00000 1.00000
  Pu2 Pu 0.92139 0.27141 0.84296 1.00000
  Pu3 Pu 0.07861 0.72859 0.15704 1.00000
  Np1 Np 0.27453 0.84118 0.55066 1.00000
  Np2 Np 0.72547 0.15882 0.44934 1.00000
  Ti1 Ti 0.35069 0.57369 0.70081 1.00000
  Ti2 Ti 0.64931 0.42631 0.29919 1.00000
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