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PuPa2Te5

Alexandria ALEX

Alex-ID: agm005923091 · Space group: P4/mmm (#123)

Alexandria Database API

Basic Information

Formula
PuPa2Te5
Alex-ID
agm005923091
Elements
3
Sites
8
Space group
P4/mmm (#123)
Crystal system
tetragonal
Volume
288.18
ų
Cell a
5.2921
Å
Cell b
7.3794
Å
Cell c
7.3794
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
PuPa2Te5
Pu
1.00 · 12.5%
Pa
2.00 · 25.0%
Te
5.00 · 62.5%

Energy & Stability

Energy above hull
0.9562
eV/atom
Formation energy
0.0422
eV/atom
Corrected total energy
-48.7002
eV
Raw total energy
-48.7002
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0105
eV
DOS at Fermi level
21.0983
Total magnetisation
8.7900
μB

Additional Information

Prototype ID

AB2C5_409_spg123

Decomposition

Pu5PaTe8 Pa7Te PaTe2

Computed at

2023-09-05 13:06:31

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: agm005923091).

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 agm005923091
data_agm005923091
_cell_length_a     5.29209
_cell_length_b     7.37941
_cell_length_c     7.37941
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       288.18472
_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 0.00000 0.00000 0.00000 1.00000
  Pa1 Pa 0.50000 0.50000 0.00000 1.00000
  Pa2 Pa 0.50000 0.00000 0.50000 1.00000
  Te1 Te 0.00000 0.72110 0.72110 1.00000
  Te2 Te 0.00000 0.27890 0.72110 1.00000
  Te3 Te 0.00000 0.72110 0.27890 1.00000
  Te4 Te 0.50000 0.00000 0.00000 1.00000
  Te5 Te 0.00000 0.27890 0.27890 1.00000
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