PuSc(SnTe2)3

Alexandria ALEX

Alex-ID: agm071557772 · Space group: P4_332 (#212)

Alexandria Database API

Basic Information

Formula

PuSc(SnTe2)3

Alex-ID

agm071557772

Elements

Sites

Space group

P4_332 (#212)

Crystal system

cubic

Volume

1,964.23

Å³

Cell a

12.5236

Cell b

12.5236

Cell c

12.5236

α angle

90.00

β angle

90.00

γ angle

90.00

Composition

Element Composition (atomic fraction)

Composition Info

Formula

PuSc(SnTe2)3

4.00 · 9.1%

12.00 · 27.3%

24.00 · 54.5%

Energy & Stability

Energy above hull

0.0846

eV/atom

Formation energy

-0.5902

eV/atom

Corrected total energy

-232.0562

Raw total energy

-232.0562

Electronic Structure

Indirect band gap

0.0000

Direct band gap

0.0000

DOS at Fermi level

57.1529

Total magnetisation

19.9999

μB

Additional Information

Prototype ID

ABC3D6_57_spg198

Decomposition

PuTe2 Sc2Te3 Pu3Te4 SnTe

Computed at

2024-09-12 21:00:15.992752

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: agm071557772).

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

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Raw CIF Data

# CIF generated by HEAS from Alexandria entry agm071557772
data_agm071557772
_cell_length_a     12.52364
_cell_length_b     12.52364
_cell_length_c     12.52364
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       1964.22863
_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 0.62500 0.62500 0.62500 1.00000
  Pu2 Pu 0.87500 0.37500 0.12500 1.00000
  Pu3 Pu 0.37500 0.12500 0.87500 1.00000
  Pu4 Pu 0.12500 0.87500 0.37500 1.00000
  Sc1 Sc 0.12500 0.12500 0.12500 1.00000
  Sc2 Sc 0.37500 0.87500 0.62500 1.00000
  Sc3 Sc 0.87500 0.62500 0.37500 1.00000
  Sc4 Sc 0.62500 0.37500 0.87500 1.00000
  Sn1 Sn 0.12500 0.63977 0.61023 1.00000
  Sn2 Sn 0.37500 0.36023 0.11023 1.00000
  Sn3 Sn 0.87500 0.13977 0.88977 1.00000
  Sn4 Sn 0.62500 0.86023 0.38977 1.00000
  Sn5 Sn 0.61023 0.12500 0.63977 1.00000
  Sn6 Sn 0.11023 0.37500 0.36023 1.00000
  Sn7 Sn 0.88977 0.87500 0.13977 1.00000
  Sn8 Sn 0.38977 0.62500 0.86023 1.00000
  Sn9 Sn 0.63977 0.61023 0.12500 1.00000
  Sn10 Sn 0.36023 0.11023 0.37500 1.00000
  Sn11 Sn 0.13977 0.88977 0.87500 1.00000
  Sn12 Sn 0.86023 0.38977 0.62500 1.00000
  Te1 Te 0.13615 0.87435 0.62190 1.00000
  Te2 Te 0.36385 0.12565 0.12190 1.00000
  Te3 Te 0.86385 0.37435 0.87810 1.00000
  Te4 Te 0.63615 0.62565 0.37810 1.00000
  Te5 Te 0.62190 0.13615 0.87435 1.00000
  Te6 Te 0.12190 0.36385 0.12565 1.00000
  Te7 Te 0.87810 0.86385 0.37435 1.00000
  Te8 Te 0.37810 0.63615 0.62565 1.00000
  Te9 Te 0.87435 0.62190 0.13615 1.00000
  Te10 Te 0.12565 0.12190 0.36385 1.00000
  Te11 Te 0.37435 0.87810 0.86385 1.00000
  Te12 Te 0.62565 0.37810 0.63615 1.00000
  Te13 Te 0.12435 0.88615 0.12810 1.00000
  Te14 Te 0.37565 0.11385 0.62810 1.00000
  Te15 Te 0.62435 0.61385 0.87190 1.00000
  Te16 Te 0.87565 0.38615 0.37190 1.00000
  Te17 Te 0.38615 0.37190 0.87565 1.00000
  Te18 Te 0.61385 0.87190 0.62435 1.00000
  Te19 Te 0.11385 0.62810 0.37565 1.00000
  Te20 Te 0.88615 0.12810 0.12435 1.00000
  Te21 Te 0.87190 0.62435 0.61385 1.00000
  Te22 Te 0.37190 0.87565 0.38615 1.00000
  Te23 Te 0.12810 0.12435 0.88615 1.00000
  Te24 Te 0.62810 0.37565 0.11385 1.00000

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