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Y2PuTe4

Alexandria ALEX

Alex-ID: agm012156332 · Space group: P2/m (#10)

Basic Information

Formula
Y2PuTe4
Alex-ID
agm012156332
Elements
3
Sites
7
Space group
P2/m (#10)
Crystal system
monoclinic
Volume
239.30
ų
Cell a
4.3746
Å
Cell b
7.5537
Å
Cell c
7.6297
Å
α angle
71.65
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Y2PuTe4
Y
2.00 · 28.6%
Pu
1.00 · 14.3%
Te
4.00 · 57.1%

Energy & Stability

Energy above hull
0.0164
eV/atom
Formation energy
-1.3196
eV/atom
Corrected total energy
-49.0620
eV
Raw total energy
-49.0620
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0067
eV
DOS at Fermi level
16.0267
Total magnetisation
5.8667
μB

Additional Information

Prototype ID

AB2C4_414_spg12

Decomposition

Y2Te3 PuTe

Computed at

2024-08-05 05:17:18.085486

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: agm012156332).

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 agm012156332
data_agm012156332
_cell_length_a     4.37460
_cell_length_b     7.55369
_cell_length_c     7.62974
_cell_angle_alpha  71.65090
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       239.30114
_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 0.00000 0.50000 0.50000 1.00000
  Y2 Y 0.50000 0.00000 0.50000 1.00000
  Pu1 Pu 0.00000 0.00000 0.00000 1.00000
  Te1 Te 0.50000 0.25865 0.75151 1.00000
  Te2 Te 0.00000 0.74996 0.74432 1.00000
  Te3 Te 0.50000 0.74135 0.24849 1.00000
  Te4 Te 0.00000 0.25004 0.25568 1.00000
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