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Np2U5Ti2

Alexandria ALEX

Alex-ID: agm009759643 · Space group: P-1 (#2)

Basic Information

Formula
Np2U5Ti2
Alex-ID
agm009759643
Elements
3
Sites
9
Space group
P-1 (#2)
Crystal system
triclinic
Volume
174.76
ų
Cell a
5.8028
Å
Cell b
5.7259
Å
Cell c
5.3664
Å
α angle
87.45
°
β angle
95.16
°
γ angle
100.10
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Np2U5Ti2
Np
2.00 · 22.2%
U
5.00 · 55.6%
Ti
2.00 · 22.2%

Energy & Stability

Energy above hull
0.1744
eV/atom
Formation energy
0.1205
eV/atom
Corrected total energy
-97.0278
eV
Raw total energy
-97.0278
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0080
eV
DOS at Fermi level
18.9469
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B2C5_245_spg12

Decomposition

U2Ti Np U

Computed at

2024-04-06 15:04:16

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: agm009759643).

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 agm009759643
data_agm009759643
_cell_length_a     5.80280
_cell_length_b     5.72594
_cell_length_c     5.36640
_cell_angle_alpha  87.45011
_cell_angle_beta   95.15618
_cell_angle_gamma  100.10314
_cell_volume       174.75661
_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 0.34929 0.29434 0.23050 1.00000
  Np2 Np 0.65071 0.70566 0.76950 1.00000
  U1 U 0.59763 0.25149 0.86800 1.00000
  U2 U 0.40237 0.74851 0.13200 1.00000
  U3 U 0.75186 0.99954 0.40781 1.00000
  U4 U 0.24814 0.00046 0.59219 1.00000
  U5 U 0.00000 0.00000 0.00000 1.00000
  Ti1 Ti 0.10047 0.47403 0.73803 1.00000
  Ti2 Ti 0.89953 0.52597 0.26197 1.00000
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