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Pu2NiTe2(SO7)2

Alexandria ALEX

Alex-ID: agm010686941 · Space group: P-1 (#2)

Alexandria Database API

Basic Information

Formula
Pu2NiTe2(SO7)2
Alex-ID
agm010686941
Elements
5
Sites
21
Space group
P-1 (#2)
Crystal system
triclinic
Volume
311.22
ų
Cell a
5.4866
Å
Cell b
7.9970
Å
Cell c
8.2422
Å
α angle
114.81
°
β angle
107.56
°
γ angle
87.98
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pu2NiTe2(SO7)2
Pu
2.00 · 9.5%
Ni
1.00 · 4.8%
Te
2.00 · 9.5%
S
2.00 · 9.5%
O
14.00 · 66.7%

Energy & Stability

Energy above hull
0.0384
eV/atom
Formation energy
-2.1933
eV/atom
Corrected total energy
-164.4595
eV
Raw total energy
-151.1365
eV

Electronic Structure

Indirect band gap
0.0012
eV
Direct band gap
0.0158
eV
DOS at Fermi level
15.8069
Total magnetisation
12.0000
μB

Additional Information

Prototype ID

AB2C2D2E14_1_spg2

Decomposition

Te2SO7 PuSO5 NiSO4 NiTe2 PuO2

Computed at

2025-03-01 11:57:46

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: agm010686941).

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 agm010686941
data_agm010686941
_cell_length_a     5.48658
_cell_length_b     7.99704
_cell_length_c     8.24219
_cell_angle_alpha  114.80770
_cell_angle_beta   107.56076
_cell_angle_gamma  87.98361
_cell_volume       311.21729
_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 0.11231 0.25906 0.98628 1.00000
  Pu2 Pu 0.88769 0.74094 0.01372 1.00000
  Ni1 Ni 0.00000 0.00000 0.50000 1.00000
  Te1 Te 0.52696 0.25297 0.64444 1.00000
  Te2 Te 0.47304 0.74703 0.35556 1.00000
  S1 S 0.79714 0.24448 0.25077 1.00000
  S2 S 0.20286 0.75552 0.74923 1.00000
  O1 O 0.97711 0.39119 0.26930 1.00000
  O2 O 0.02289 0.60881 0.73070 1.00000
  O3 O 0.87163 0.21416 0.42385 1.00000
  O4 O 0.12837 0.78584 0.57615 1.00000
  O5 O 0.53075 0.29812 0.21678 1.00000
  O6 O 0.46925 0.70188 0.78322 1.00000
  O7 O 0.81410 0.07320 0.08321 1.00000
  O8 O 0.18590 0.92680 0.91679 1.00000
  O9 O 0.75479 0.41970 0.88667 1.00000
  O10 O 0.24521 0.58030 0.11333 1.00000
  O11 O 0.28090 0.18871 0.73573 1.00000
  O12 O 0.71910 0.81129 0.26427 1.00000
  O13 O 0.74727 0.06255 0.65424 1.00000
  O14 O 0.25273 0.93745 0.34576 1.00000
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