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PuScTe2

Alexandria ALEX

Alex-ID: agm003633089 · Space group: Cmcm (#63)

Basic Information

Formula
PuScTe2
Alex-ID
agm003633089
Elements
3
Sites
8
Space group
Cmcm (#63)
Crystal system
orthorhombic
Volume
212.39
ų
Cell a
4.3136
Å
Cell b
4.0162
Å
Cell c
12.4226
Å
α angle
99.30
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
PuScTe2
Pu
2.00 · 25.0%
Sc
2.00 · 25.0%
Te
4.00 · 50.0%

Energy & Stability

Energy above hull
0.3614
eV/atom
Formation energy
-0.7686
eV/atom
Corrected total energy
-60.0426
eV
Raw total energy
-60.0426
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0026
eV
DOS at Fermi level
12.1120
Total magnetisation
6.8437
μB

Additional Information

Prototype ID

ABC2_434_spg63

Decomposition

ScTe PuTe

Computed at

2022-04-15 01:46:48.948496

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: agm003633089).

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 agm003633089
data_agm003633089
_cell_length_a     4.31364
_cell_length_b     4.01623
_cell_length_c     12.42264
_cell_angle_alpha  99.30265
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       212.38631
_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 0.47595 0.95191 1.00000
  Pu2 Pu 0.75000 0.52405 0.04809 1.00000
  Sc1 Sc 0.25000 0.19950 0.39899 1.00000
  Sc2 Sc 0.75000 0.80050 0.60101 1.00000
  Te1 Te 0.75000 0.68159 0.36319 1.00000
  Te2 Te 0.25000 0.31841 0.63681 1.00000
  Te3 Te 0.75000 0.92548 0.85095 1.00000
  Te4 Te 0.25000 0.07452 0.14905 1.00000
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