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PuScTeO2

Alexandria ALEX

Alex-ID: agm005010188 · Space group: P2_1/m (#11)

Alexandria Database API

Basic Information

Formula
PuScTeO2
Alex-ID
agm005010188
Elements
4
Sites
10
Space group
P2_1/m (#11)
Crystal system
monoclinic
Volume
194.15
ų
Cell a
3.9850
Å
Cell b
6.7686
Å
Cell c
7.5960
Å
α angle
108.63
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
PuScTeO2
Pu
2.00 · 20.0%
Sc
2.00 · 20.0%
Te
2.00 · 20.0%
O
4.00 · 40.0%

Energy & Stability

Energy above hull
0.0617
eV/atom
Formation energy
-2.8803
eV/atom
Corrected total energy
-96.2465
eV
Raw total energy
-93.4374
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0015
eV
DOS at Fermi level
15.0213
Total magnetisation
9.9999
μB

Additional Information

Prototype ID

ABCD2_1753_spg11

Decomposition

PuTe2 Pu2TeO2 Pu3Te4 Sc2O3

Computed at

2022-07-04 22:13:48.916643

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: agm005010188).

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 agm005010188
data_agm005010188
_cell_length_a     3.98503
_cell_length_b     6.76859
_cell_length_c     7.59597
_cell_angle_alpha  108.63459
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       194.14549
_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 0.25000 0.69021 0.93878 1.00000
  Pu2 Pu 0.75000 0.30979 0.06122 1.00000
  Sc1 Sc 0.25000 0.63946 0.41709 1.00000
  Sc2 Sc 0.75000 0.36054 0.58291 1.00000
  Te1 Te 0.25000 0.03916 0.73847 1.00000
  Te2 Te 0.75000 0.96084 0.26153 1.00000
  O1 O 0.75000 0.51846 0.39137 1.00000
  O2 O 0.25000 0.48154 0.60863 1.00000
  O3 O 0.75000 0.51320 0.86818 1.00000
  O4 O 0.25000 0.48680 0.13182 1.00000
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