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Tb2Pu2S2O5

Alexandria ALEX

Alex-ID: agm002364255 · Space group: I4/mmm (#139)

Alexandria Database API

Basic Information

Formula
Tb2Pu2S2O5
Alex-ID
agm002364255
Elements
4
Sites
11
Space group
I4/mmm (#139)
Crystal system
tetragonal
Volume
203.95
ų
Cell a
4.0862
Å
Cell b
4.0862
Å
Cell c
12.5517
Å
α angle
99.36
°
β angle
99.36
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tb2Pu2S2O5
S
2.00 · 18.2%
Tb
2.00 · 18.2%
O
5.00 · 45.5%
Pu
2.00 · 18.2%

Energy & Stability

Energy above hull
0.1838
eV/atom
Formation energy
-3.1961
eV/atom
Corrected total energy
-106.1318
eV
Raw total energy
-101.2934
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
8.2813
Total magnetisation
8.0000
μB

Additional Information

Prototype ID

A2B2C2D5_7_spg139

Decomposition

PuS2 PuO2 Tb2SO2

Computed at

2019-02-25 12:50:29

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: agm002364255).

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 agm002364255
data_agm002364255
_cell_length_a     4.08621
_cell_length_b     4.08621
_cell_length_c     12.55170
_cell_angle_alpha  99.36495
_cell_angle_beta   99.36495
_cell_angle_gamma  90.00114
_cell_volume       203.95204
_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
  S1 S 0.20901 0.20901 0.41798 1.00000
  S2 S 0.79099 0.79099 0.58202 1.00000
  Tb1 Tb 0.32396 0.32396 0.64776 1.00000
  Tb2 Tb 0.67604 0.67604 0.35224 1.00000
  O1 O 0.00000 0.00000 0.00000 1.00000
  O2 O 0.11643 0.61643 0.23292 1.00000
  O3 O 0.38357 0.88357 0.76708 1.00000
  O4 O 0.61643 0.11643 0.23292 1.00000
  O5 O 0.88357 0.38357 0.76708 1.00000
  Pu1 Pu 0.08582 0.08582 0.17171 1.00000
  Pu2 Pu 0.91418 0.91418 0.82829 1.00000
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