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PuPaTeIr

Alexandria ALEX

Alex-ID: agm005200124 · Space group: R3m (#160)

Basic Information

Formula
PuPaTeIr
Alex-ID
agm005200124
Elements
4
Sites
4
Space group
R3m (#160)
Crystal system
trigonal
Volume
108.51
ų
Cell a
4.0781
Å
Cell b
4.0783
Å
Cell c
7.8926
Å
α angle
90.00
°
β angle
104.97
°
γ angle
120.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
PuPaTeIr
Pu
1.00 · 25.0%
Pa
1.00 · 25.0%
Te
1.00 · 25.0%
Ir
1.00 · 25.0%

Energy & Stability

Energy above hull
0.2319
eV/atom
Formation energy
-0.7563
eV/atom
Corrected total energy
-38.8584
eV
Raw total energy
-38.8584
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
11.3092
Total magnetisation
-6.0336
μB

Additional Information

Prototype ID

ABCD_113_spg8

Decomposition

PuTe PaIr

Computed at

2022-07-10 19:20:54.359203

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: agm005200124).

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 agm005200124
data_agm005200124
_cell_length_a     4.07809
_cell_length_b     4.07833
_cell_length_c     7.89262
_cell_angle_alpha  90.00186
_cell_angle_beta   104.96776
_cell_angle_gamma  119.99769
_cell_volume       108.51084
_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 0.49849 0.14717 0.66096 1.00000
  Pa1 Pa 0.10382 0.94987 0.06893 1.00000
  Te1 Te 0.96364 0.37986 0.35859 1.00000
  Ir1 Ir 0.31195 0.55390 0.88118 1.00000
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