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Pu2TeSe

Alexandria ALEX

Alex-ID: agm005672053 · Space group: P6_3/mmc (#194)

Basic Information

Formula
Pu2TeSe
Alex-ID
agm005672053
Elements
3
Sites
8
Space group
P6_3/mmc (#194)
Crystal system
hexagonal
Volume
227.53
ų
Cell a
4.2753
Å
Cell b
4.2753
Å
Cell c
14.3740
Å
α angle
90.00
°
β angle
90.00
°
γ angle
120.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pu2TeSe
Pu
4.00 · 50.0%
Te
2.00 · 25.0%
Se
2.00 · 25.0%

Energy & Stability

Energy above hull
0.0321
eV/atom
Formation energy
-1.2705
eV/atom
Corrected total energy
-80.7565
eV
Raw total energy
-80.7565
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0045
eV
DOS at Fermi level
37.7891
Total magnetisation
23.6854
μB

Additional Information

Prototype ID

ABC2_744_spg194

Decomposition

PuTe PuSe

Computed at

2023-07-13 11:52:53.768577

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: agm005672053).

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 agm005672053
data_agm005672053
_cell_length_a     4.27530
_cell_length_b     4.27530
_cell_length_c     14.37403
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  120.00000
_cell_volume       227.53218
_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 0.33333 0.66667 0.38782 1.00000
  Pu2 Pu 0.66667 0.33333 0.88782 1.00000
  Pu3 Pu 0.66667 0.33333 0.61218 1.00000
  Pu4 Pu 0.33333 0.66667 0.11218 1.00000
  Te1 Te 0.66667 0.33333 0.25000 1.00000
  Te2 Te 0.33333 0.66667 0.75000 1.00000
  Se1 Se 0.00000 0.00000 0.50000 1.00000
  Se2 Se 0.00000 0.00000 0.00000 1.00000
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