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Pu3Te3N

Alexandria ALEX

Alex-ID: agm003544950 · Space group: C2/m (#12)

Basic Information

Formula
Pu3Te3N
Alex-ID
agm003544950
Elements
3
Sites
14
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
386.14
ų
Cell a
7.4857
Å
Cell b
7.4857
Å
Cell c
7.5852
Å
α angle
97.43
°
β angle
97.43
°
γ angle
111.06
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pu3Te3N
Pu
6.00 · 42.9%
Te
6.00 · 42.9%
N
2.00 · 14.3%

Energy & Stability

Energy above hull
0.0682
eV/atom
Formation energy
-1.1592
eV/atom
Corrected total energy
-136.9752
eV
Raw total energy
-136.9752
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
50.4901
Total magnetisation
29.9998
μB

Additional Information

Prototype ID

AB3C3_326_spg12

Decomposition

Pu3(TeN)2 Pu3Te4

Computed at

2022-04-26 01:28:16.076767

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: agm003544950).

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 agm003544950
data_agm003544950
_cell_length_a     7.48570
_cell_length_b     7.48570
_cell_length_c     7.58516
_cell_angle_alpha  97.43008
_cell_angle_beta   97.43008
_cell_angle_gamma  111.06430
_cell_volume       386.14456
_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 0.89615 0.89615 0.16204 1.00000
  Pu2 Pu 0.85697 0.56273 0.71920 1.00000
  Pu3 Pu 0.56273 0.85697 0.71920 1.00000
  Pu4 Pu 0.14303 0.43727 0.28080 1.00000
  Pu5 Pu 0.43727 0.14303 0.28080 1.00000
  Pu6 Pu 0.10385 0.10385 0.83796 1.00000
  Te1 Te 0.60579 0.60579 0.34361 1.00000
  Te2 Te 0.16358 0.83642 0.50000 1.00000
  Te3 Te 0.83642 0.16358 0.50000 1.00000
  Te4 Te 0.25796 0.74204 0.00000 1.00000
  Te5 Te 0.74204 0.25796 0.00000 1.00000
  Te6 Te 0.39421 0.39421 0.65639 1.00000
  N1 N 0.83495 0.83495 0.84789 1.00000
  N2 N 0.16505 0.16505 0.15211 1.00000
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