Navigation

HEAS Data Platform · Materials Science Database

Pu6ZrTe8

Alexandria ALEX

Alex-ID: agm072882491 · Space group: R-3 (#148)

Basic Information

Formula
Pu6ZrTe8
Alex-ID
agm072882491
Elements
3
Sites
15
Space group
R-3 (#148)
Crystal system
trigonal
Volume
463.80
ų
Cell a
8.2100
Å
Cell b
8.2100
Å
Cell c
8.2100
Å
α angle
68.81
°
β angle
68.81
°
γ angle
68.81
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pu6ZrTe8
Pu
6.00 · 40.0%
Zr
1.00 · 6.7%
Te
8.00 · 53.3%

Energy & Stability

Energy above hull
0.0708
eV/atom
Formation energy
-0.9979
eV/atom
Corrected total energy
-134.6416
eV
Raw total energy
-134.6416
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
51.5576
Total magnetisation
36.0561
μB

Additional Information

Prototype ID

AB6C8_0_spg148

Decomposition

Pu3Te4 Zr3Te4 PuTe

Computed at

2024-10-08 16:10:09.113894

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: agm072882491).

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 agm072882491
data_agm072882491
_cell_length_a     8.21005
_cell_length_b     8.21005
_cell_length_c     8.21005
_cell_angle_alpha  68.80679
_cell_angle_beta   68.80679
_cell_angle_gamma  68.80679
_cell_volume       463.80394
_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 0.93840 0.53704 0.30481 1.00000
  Pu2 Pu 0.53704 0.30481 0.93840 1.00000
  Pu3 Pu 0.30481 0.93840 0.53704 1.00000
  Pu4 Pu 0.06160 0.46296 0.69519 1.00000
  Pu5 Pu 0.46296 0.69519 0.06160 1.00000
  Pu6 Pu 0.69519 0.06160 0.46296 1.00000
  Zr1 Zr 0.00000 0.00000 0.00000 1.00000
  Te1 Te 0.66181 0.66181 0.66181 1.00000
  Te2 Te 0.33819 0.33819 0.33819 1.00000
  Te3 Te 0.17521 0.64954 0.89848 1.00000
  Te4 Te 0.64954 0.89848 0.17521 1.00000
  Te5 Te 0.89848 0.17521 0.64954 1.00000
  Te6 Te 0.82479 0.35046 0.10152 1.00000
  Te7 Te 0.35046 0.10152 0.82479 1.00000
  Te8 Te 0.10152 0.82479 0.35046 1.00000
Get direct link