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TmPu3Zr4N8

Alexandria ALEX

Alex-ID: agm079079896 · Space group: R-3m (#166)

Alexandria Database API

Basic Information

Formula
TmPu3Zr4N8
Alex-ID
agm079079896
Elements
4
Sites
16
Space group
R-3m (#166)
Crystal system
trigonal
Volume
213.76
ų
Cell a
6.7081
Å
Cell b
6.7081
Å
Cell c
6.7081
Å
α angle
60.07
°
β angle
60.07
°
γ angle
60.07
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
TmPu3Zr4N8
Tm
1.00 · 6.3%
Pu
3.00 · 18.8%
Zr
4.00 · 25.0%
N
8.00 · 50.0%

Energy & Stability

Energy above hull
0.0110
eV/atom
Formation energy
-1.7702
eV/atom
Corrected total energy
-173.6026
eV
Raw total energy
-173.6026
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
21.1825
Total magnetisation
14.3032
μB

Additional Information

Prototype ID

AB3C4D8_146_spg166

Decomposition

PuZrN2 TmZrN2

Computed at

2025-01-09 19:17:28

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: agm079079896).

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 agm079079896
data_agm079079896
_cell_length_a     6.70812
_cell_length_b     6.70812
_cell_length_c     6.70812
_cell_angle_alpha  60.06510
_cell_angle_beta   60.06510
_cell_angle_gamma  60.06510
_cell_volume       213.76026
_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
  Tm1 Tm 0.00000 0.00000 0.00000 1.00000
  Pu1 Pu 0.00000 0.50000 0.00000 1.00000
  Pu2 Pu 0.50000 0.00000 0.00000 1.00000
  Pu3 Pu 0.00000 0.00000 0.50000 1.00000
  Zr1 Zr 0.50000 0.00000 0.50000 1.00000
  Zr2 Zr 0.00000 0.50000 0.50000 1.00000
  Zr3 Zr 0.50000 0.50000 0.00000 1.00000
  Zr4 Zr 0.50000 0.50000 0.50000 1.00000
  N1 N 0.74638 0.26354 0.74638 1.00000
  N2 N 0.25362 0.73646 0.25362 1.00000
  N3 N 0.26354 0.74638 0.74638 1.00000
  N4 N 0.73646 0.25362 0.25362 1.00000
  N5 N 0.74638 0.74638 0.26354 1.00000
  N6 N 0.25362 0.25362 0.73646 1.00000
  N7 N 0.25476 0.25476 0.25476 1.00000
  N8 N 0.74524 0.74524 0.74524 1.00000
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