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SrPu2TeO8

Alexandria ALEX

Alex-ID: agm004900977 · Space group: Cmmm (#65)

Basic Information

Formula
SrPu2TeO8
Alex-ID
agm004900977
Elements
4
Sites
12
Space group
Cmmm (#65)
Crystal system
orthorhombic
Volume
185.11
ų
Cell a
5.1335
Å
Cell b
5.1321
Å
Cell c
7.0297
Å
α angle
90.00
°
β angle
90.00
°
γ angle
88.18
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
SrPu2TeO8
Sr
1.00 · 8.3%
Pu
2.00 · 16.7%
Te
1.00 · 8.3%
O
8.00 · 66.7%

Energy & Stability

Energy above hull
0.1467
eV/atom
Formation energy
-2.7947
eV/atom
Corrected total energy
-106.6974
eV
Raw total energy
-101.0791
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0027
eV
DOS at Fermi level
11.0220
Total magnetisation
5.9981
μB

Additional Information

Prototype ID

ABC2D8_356_spg65

Decomposition

SrTeO4 PuO2

Computed at

2023-01-07 13:06:18.824580

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: agm004900977).

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 agm004900977
data_agm004900977
_cell_length_a     5.13348
_cell_length_b     5.13213
_cell_length_c     7.02974
_cell_angle_alpha  89.99946
_cell_angle_beta   90.00057
_cell_angle_gamma  88.18246
_cell_volume       185.10988
_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
  Sr1 Sr 0.00000 0.00000 0.50000 1.00000
  Pu1 Pu 0.50000 0.50000 0.75284 1.00000
  Pu2 Pu 0.50000 0.50000 0.24716 1.00000
  Te1 Te 0.00000 0.00000 0.00000 1.00000
  O1 O 0.20632 0.79317 0.22116 1.00000
  O2 O 0.69349 0.69381 1.00000 1.00000
  O3 O 0.79362 0.20678 0.22115 1.00000
  O4 O 0.79368 0.20683 0.77884 1.00000
  O5 O 0.30651 0.30619 0.00000 1.00000
  O6 O 0.20638 0.79322 0.77885 1.00000
  O7 O 0.66756 0.66832 0.50000 1.00000
  O8 O 0.33244 0.33168 0.50000 1.00000
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