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PrY2(PuTe2)3

Alexandria ALEX

Alex-ID: agm004601464 · Space group: C2/m (#12)

Basic Information

Formula
PrY2(PuTe2)3
Alex-ID
agm004601464
Elements
4
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
367.98
ų
Cell a
4.4083
Å
Cell b
8.8895
Å
Cell c
9.9213
Å
α angle
103.54
°
β angle
102.84
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
PrY2(PuTe2)3
Pr
1.00 · 8.3%
Y
2.00 · 16.7%
Pu
3.00 · 25.0%
Te
6.00 · 50.0%

Energy & Stability

Energy above hull
0.0040
eV/atom
Formation energy
-1.2450
eV/atom
Corrected total energy
-94.4963
eV
Raw total energy
-94.4963
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0030
eV
DOS at Fermi level
33.0131
Total magnetisation
17.8754
μB

Additional Information

Prototype ID

AB2C3D6_28_spg12

Decomposition

PrPuTe2 YPuTe2

Computed at

2022-06-30 18:51:10.414579

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: agm004601464).

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 agm004601464
data_agm004601464
_cell_length_a     4.40830
_cell_length_b     8.88947
_cell_length_c     9.92129
_cell_angle_alpha  103.53957
_cell_angle_beta   102.83615
_cell_angle_gamma  90.00000
_cell_volume       367.98320
_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
  Pr1 Pr 0.50000 0.00000 0.00000 1.00000
  Y1 Y 0.83376 0.66838 0.66751 1.00000
  Y2 Y 0.16624 0.33162 0.33249 1.00000
  Pu1 Pu 0.50000 0.50000 0.00000 1.00000
  Pu2 Pu 0.83588 0.16746 0.67177 1.00000
  Pu3 Pu 0.16412 0.83254 0.32823 1.00000
  Te1 Te 0.33018 0.91219 0.66035 1.00000
  Te2 Te 0.66794 0.58030 0.33588 1.00000
  Te3 Te 0.66982 0.08781 0.33965 1.00000
  Te4 Te 0.00210 0.25733 0.00420 1.00000
  Te5 Te 0.99790 0.74267 0.99580 1.00000
  Te6 Te 0.33206 0.41970 0.66412 1.00000
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