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Y4Pu3Te8

Alexandria ALEX

Alex-ID: agm063557597 · Space group: R-3m (#166)

Basic Information

Formula
Y4Pu3Te8
Alex-ID
agm063557597
Elements
3
Sites
15
Space group
R-3m (#166)
Crystal system
trigonal
Volume
477.95
ų
Cell a
8.7893
Å
Cell b
8.7893
Å
Cell c
8.7893
Å
α angle
59.80
°
β angle
59.80
°
γ angle
59.80
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Y4Pu3Te8
Y
4.00 · 26.7%
Pu
3.00 · 20.0%
Te
8.00 · 53.3%

Energy & Stability

Energy above hull
0.0020
eV/atom
Formation energy
-1.2886
eV/atom
Corrected total energy
-113.3112
eV
Raw total energy
-113.3112
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
38.0985
Total magnetisation
17.7959
μB

Additional Information

Prototype ID

A3B4C8_143_spg166

Decomposition

Y3Te4 YPu3Te4

Computed at

2024-10-16 02:43:35.882210

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: agm063557597).

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 agm063557597
data_agm063557597
_cell_length_a     8.78934
_cell_length_b     8.78934
_cell_length_c     8.78934
_cell_angle_alpha  59.80094
_cell_angle_beta   59.80094
_cell_angle_gamma  59.80094
_cell_volume       477.95494
_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
  Y1 Y 0.50000 0.50000 0.50000 1.00000
  Y2 Y 0.00000 0.50000 0.00000 1.00000
  Y3 Y 0.00000 0.00000 0.50000 1.00000
  Y4 Y 0.50000 0.00000 0.00000 1.00000
  Pu1 Pu 0.50000 0.00000 0.50000 1.00000
  Pu2 Pu 0.50000 0.50000 0.00000 1.00000
  Pu3 Pu 0.00000 0.50000 0.50000 1.00000
  Te1 Te 0.24890 0.24890 0.24890 1.00000
  Te2 Te 0.75110 0.75110 0.75110 1.00000
  Te3 Te 0.75263 0.24353 0.75263 1.00000
  Te4 Te 0.24737 0.75647 0.24737 1.00000
  Te5 Te 0.75263 0.75263 0.24353 1.00000
  Te6 Te 0.24737 0.24737 0.75647 1.00000
  Te7 Te 0.24353 0.75263 0.75263 1.00000
  Te8 Te 0.75647 0.24737 0.24737 1.00000
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