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Pu2FeTe2(SeO7)2

Alexandria ALEX

Alex-ID: agm010689347 · Space group: P-1 (#2)

Alexandria Database API

Basic Information

Formula
Pu2FeTe2(SeO7)2
Alex-ID
agm010689347
Elements
5
Sites
21
Space group
P-1 (#2)
Crystal system
triclinic
Volume
347.96
ų
Cell a
5.7008
Å
Cell b
8.4057
Å
Cell c
8.5459
Å
α angle
113.28
°
β angle
107.37
°
γ angle
95.62
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pu2FeTe2(SeO7)2
Pu
2.00 · 9.5%
Fe
1.00 · 4.8%
Te
2.00 · 9.5%
Se
2.00 · 9.5%
O
14.00 · 66.7%

Energy & Stability

Energy above hull
0.1628
eV/atom
Formation energy
-1.9058
eV/atom
Corrected total energy
-159.8268
eV
Raw total energy
-147.2617
eV

Electronic Structure

Indirect band gap
0.1076
eV
Direct band gap
0.1385
eV
DOS at Fermi level
14.9692
Total magnetisation
14.0000
μB

Additional Information

Prototype ID

AB2C2D2E14_1_spg2

Decomposition

Pu2O5 Fe2TeO6 Fe2(Se2O5)3 PuO2 TeO2

Computed at

2024-07-12 01:58:48.307903

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: agm010689347).

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 agm010689347
data_agm010689347
_cell_length_a     5.70076
_cell_length_b     8.40570
_cell_length_c     8.54589
_cell_angle_alpha  113.27739
_cell_angle_beta   107.37115
_cell_angle_gamma  95.62323
_cell_volume       347.95517
_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 0.18336 0.73226 0.02639 1.00000
  Pu2 Pu 0.81664 0.26774 0.97361 1.00000
  Fe1 Fe 0.50000 0.00000 0.50000 1.00000
  Te1 Te 0.87761 0.73742 0.33875 1.00000
  Te2 Te 0.12239 0.26258 0.66125 1.00000
  Se1 Se 0.58787 0.76507 0.75560 1.00000
  Se2 Se 0.41213 0.23493 0.24440 1.00000
  O1 O 0.83188 0.66718 0.75576 1.00000
  O2 O 0.16812 0.33282 0.24424 1.00000
  O3 O 0.45302 0.76793 0.55396 1.00000
  O4 O 0.54698 0.23207 0.44604 1.00000
  O5 O 0.37275 0.65049 0.79617 1.00000
  O6 O 0.62725 0.34951 0.20383 1.00000
  O7 O 0.70734 0.97383 0.92824 1.00000
  O8 O 0.29266 0.02617 0.07176 1.00000
  O9 O 0.86388 0.57987 0.10033 1.00000
  O10 O 0.13612 0.42013 0.89967 1.00000
  O11 O 0.57769 0.81490 0.26535 1.00000
  O12 O 0.42231 0.18510 0.73465 1.00000
  O13 O 0.11318 0.91520 0.33737 1.00000
  O14 O 0.88682 0.08480 0.66263 1.00000
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