Navigation

HEAS Data Platform · Materials Science Database

Pu2TaTiN4

Alexandria ALEX

Alex-ID: agm014072048 · Space group: Imma (#74)

Basic Information

Formula
Pu2TaTiN4
Alex-ID
agm014072048
Elements
4
Sites
16
Space group
Imma (#74)
Crystal system
orthorhombic
Volume
195.91
ų
Cell a
6.5162
Å
Cell b
6.5162
Å
Cell c
6.5162
Å
α angle
120.04
°
β angle
119.78
°
γ angle
90.15
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pu2TaTiN4
Pu
4.00 · 25.0%
Ta
2.00 · 12.5%
Ti
2.00 · 12.5%
N
8.00 · 50.0%

Energy & Stability

Energy above hull
0.0353
eV/atom
Formation energy
-1.5146
eV/atom
Corrected total energy
-184.6761
eV
Raw total energy
-184.6761
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
23.5879
Total magnetisation
0.1121
μB

Additional Information

Prototype ID

ABC2D4_74_spg74

Decomposition

PuTaN2 PuN TiN

Computed at

2024-06-27 09:45:26.627556

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: agm014072048).

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 agm014072048
data_agm014072048
_cell_length_a     6.51623
_cell_length_b     6.51623
_cell_length_c     6.51623
_cell_angle_alpha  120.04398
_cell_angle_beta   119.77945
_cell_angle_gamma  90.15313
_cell_volume       195.90680
_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 0.50000 0.00000 1.00000
  Pu2 Pu 0.00000 0.00000 0.50000 1.00000
  Pu3 Pu 0.50000 0.50000 0.00000 1.00000
  Pu4 Pu 0.00000 0.50000 0.50000 1.00000
  Ta1 Ta 0.50000 0.00000 0.00000 1.00000
  Ta2 Ta 0.50000 0.50000 0.50000 1.00000
  Ti1 Ti 0.00000 0.00000 0.00000 1.00000
  Ti2 Ti 0.50000 0.00000 0.50000 1.00000
  N1 N 0.71621 0.23776 0.47846 1.00000
  N2 N 0.25930 0.23776 0.02154 1.00000
  N3 N 0.74070 0.76224 0.97846 1.00000
  N4 N 0.28379 0.76224 0.52154 1.00000
  N5 N 0.26142 0.78365 0.02222 1.00000
  N6 N 0.26142 0.23920 0.47778 1.00000
  N7 N 0.73858 0.76080 0.52222 1.00000
  N8 N 0.73858 0.21635 0.97778 1.00000
Get direct link