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Pu(AlTe2)2

Alexandria ALEX

Alex-ID: agm096307205 · Space group: P2/m (#10)

Basic Information

Formula
Pu(AlTe2)2
Alex-ID
agm096307205
Elements
3
Sites
7
Space group
P2/m (#10)
Crystal system
monoclinic
Volume
210.11
ų
Cell a
4.1748
Å
Cell b
7.0733
Å
Cell c
7.1159
Å
α angle
90.74
°
β angle
90.06
°
γ angle
90.03
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pu(AlTe2)2
Pu
1.00 · 14.3%
Al
2.00 · 28.6%
Te
4.00 · 57.1%

Energy & Stability

Energy above hull
0.1216
eV/atom
Formation energy
-0.5341
eV/atom
Corrected total energy
-38.1282
eV
Raw total energy
-38.1282
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0150
eV
DOS at Fermi level
14.4695
Total magnetisation
5.6982
μB

Additional Information

Prototype ID

AB2C4_3680_spg2

Decomposition

AlTe Pu3Te4 Al2Te3

Computed at

2025-04-10 13:36:12

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: agm096307205).

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 agm096307205
data_agm096307205
_cell_length_a     4.17483
_cell_length_b     7.07331
_cell_length_c     7.11588
_cell_angle_alpha  90.74365
_cell_angle_beta   90.05572
_cell_angle_gamma  90.03380
_cell_volume       210.11291
_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 0.00004 0.50005 0.00016 1.00000
  Al1 Al 0.00040 0.99989 0.99990 1.00000
  Al2 Al 0.49980 0.00013 0.50003 1.00000
  Te1 Te 0.49992 0.77258 0.82405 1.00000
  Te2 Te 0.99950 0.78744 0.33576 1.00000
  Te3 Te 0.00012 0.21272 0.66432 1.00000
  Te4 Te 0.50022 0.22719 0.17577 1.00000
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