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Tb2Pu3N4

Alexandria ALEX

Alex-ID: agm005690937 · Space group: C2/m (#12)

Basic Information

Formula
Tb2Pu3N4
Alex-ID
agm005690937
Elements
3
Sites
9
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
152.75
ų
Cell a
6.1112
Å
Cell b
6.1112
Å
Cell c
8.6321
Å
α angle
60.94
°
β angle
60.94
°
γ angle
33.35
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tb2Pu3N4
Tb
2.00 · 22.2%
Pu
3.00 · 33.3%
N
4.00 · 44.4%

Energy & Stability

Energy above hull
0.1126
eV/atom
Formation energy
-1.3558
eV/atom
Corrected total energy
-96.2723
eV
Raw total energy
-96.2723
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0022
eV
DOS at Fermi level
16.7638
Total magnetisation
15.8576
μB

Additional Information

Prototype ID

A2B3C4_761_spg12

Decomposition

TbPu2N3 Tb3PuN4 Pu

Computed at

2023-07-03 13:09:37.550549

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: agm005690937).

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 agm005690937
data_agm005690937
_cell_length_a     6.11118
_cell_length_b     6.11118
_cell_length_c     8.63211
_cell_angle_alpha  60.93884
_cell_angle_beta   60.93884
_cell_angle_gamma  33.34811
_cell_volume       152.74725
_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
  Tb1 Tb 0.60645 0.60645 0.61076 1.00000
  Tb2 Tb 0.39355 0.39355 0.38924 1.00000
  Pu1 Pu 0.00000 0.00000 0.00000 1.00000
  Pu2 Pu 0.20185 0.20185 0.19470 1.00000
  Pu3 Pu 0.79815 0.79815 0.80530 1.00000
  N1 N 0.79856 0.79856 0.30170 1.00000
  N2 N 0.20144 0.20144 0.69830 1.00000
  N3 N 0.39454 0.39454 0.91037 1.00000
  N4 N 0.60546 0.60546 0.08963 1.00000
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