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PuScTeSe2

Alexandria ALEX

Alex-ID: agm005015305 · Space group: I4mm (#107)

Basic Information

Formula
PuScTeSe2
Alex-ID
agm005015305
Elements
4
Sites
5
Space group
I4mm (#107)
Crystal system
tetragonal
Volume
134.87
ų
Cell a
4.4279
Å
Cell b
4.4279
Å
Cell c
7.5579
Å
α angle
107.03
°
β angle
107.03
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
PuScTeSe2
Pu
1.00 · 20.0%
Sc
1.00 · 20.0%
Te
1.00 · 20.0%
Se
2.00 · 40.0%

Energy & Stability

Energy above hull
0.4186
eV/atom
Formation energy
-1.0402
eV/atom
Corrected total energy
-35.9874
eV
Raw total energy
-35.9874
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
12.5591
Total magnetisation
5.1939
μB

Additional Information

Prototype ID

ABCD2_1563_spg119

Decomposition

PuTe2 Sc2Te3 Sc2Se3 Pu3Se4

Computed at

2022-07-05 02:29:14.768883

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: agm005015305).

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 agm005015305
data_agm005015305
_cell_length_a     4.42793
_cell_length_b     4.42793
_cell_length_c     7.55787
_cell_angle_alpha  107.03374
_cell_angle_beta   107.03374
_cell_angle_gamma  90.00000
_cell_volume       134.86977
_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 0.11989 0.11989 0.23978 1.00000
  Sc1 Sc 0.86112 0.86112 0.72225 1.00000
  Te1 Te 0.50508 0.50508 0.01017 1.00000
  Se1 Se 0.75695 0.25695 0.51390 1.00000
  Se2 Se 0.25695 0.75695 0.51390 1.00000
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