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Pu4Np4Ti3

Alexandria ALEX

Alex-ID: agm009470697 · Space group: C2/m (#12)

Basic Information

Formula
Pu4Np4Ti3
Alex-ID
agm009470697
Elements
3
Sites
11
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
194.11
ų
Cell a
15.8560
Å
Cell b
15.8560
Å
Cell c
2.7814
Å
α angle
75.87
°
β angle
75.87
°
γ angle
16.65
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pu4Np4Ti3
Pu
4.00 · 36.4%
Np
4.00 · 36.4%
Ti
3.00 · 27.3%

Energy & Stability

Energy above hull
0.1973
eV/atom
Formation energy
0.1973
eV/atom
Corrected total energy
-130.6049
eV
Raw total energy
-130.6049
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0269
eV
DOS at Fermi level
21.9241
Total magnetisation
-0.0015
μB

Additional Information

Prototype ID

A3B4C4_83_spg71

Decomposition

Pu Np Ti

Computed at

2024-03-19 15:12:29

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: agm009470697).

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 agm009470697
data_agm009470697
_cell_length_a     15.85597
_cell_length_b     15.85597
_cell_length_c     2.78136
_cell_angle_alpha  75.87017
_cell_angle_beta   75.87017
_cell_angle_gamma  16.64537
_cell_volume       194.11111
_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 0.65088 0.65088 0.56467 1.00000
  Pu2 Pu 0.34912 0.34912 0.43533 1.00000
  Pu3 Pu 0.83530 0.83530 0.72145 1.00000
  Pu4 Pu 0.16470 0.16470 0.27855 1.00000
  Np1 Np 0.08681 0.08681 0.29673 1.00000
  Np2 Np 0.26876 0.26876 0.44574 1.00000
  Np3 Np 0.73124 0.73124 0.55426 1.00000
  Np4 Np 0.91319 0.91319 0.70327 1.00000
  Ti1 Ti 0.54813 0.54813 0.29933 1.00000
  Ti2 Ti 0.45187 0.45187 0.70067 1.00000
  Ti3 Ti 0.00000 0.00000 0.00000 1.00000
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