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Pr3Er(PuTe3)2

Alexandria ALEX

Alex-ID: agm049890872 · Space group: C2/m (#12)

Basic Information

Formula
Pr3Er(PuTe3)2
Alex-ID
agm049890872
Elements
4
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
377.19
ų
Cell a
7.6804
Å
Cell b
7.6804
Å
Cell c
7.8155
Å
α angle
80.56
°
β angle
99.44
°
γ angle
60.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pr3Er(PuTe3)2
Pr
3.00 · 25.0%
Er
1.00 · 8.3%
Pu
2.00 · 16.7%
Te
6.00 · 50.0%

Energy & Stability

Energy above hull
0.0072
eV/atom
Formation energy
-1.3026
eV/atom
Corrected total energy
-82.0597
eV
Raw total energy
-82.0597
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0015
eV
DOS at Fermi level
24.4930
Total magnetisation
11.8414
μB

Additional Information

Prototype ID

AB2C3D6_242_spg12

Decomposition

PrPuTe2 PrErTe2

Computed at

2025-02-28 21:35:24

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: agm049890872).

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 agm049890872
data_agm049890872
_cell_length_a     7.68039
_cell_length_b     7.68039
_cell_length_c     7.81555
_cell_angle_alpha  80.56215
_cell_angle_beta   99.43785
_cell_angle_gamma  60.00190
_cell_volume       377.18749
_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 0.17033 0.17033 0.00000 1.00000
  Pr2 Pr 0.82967 0.82967 0.00000 1.00000
  Pr3 Pr 0.50000 0.50000 0.00000 1.00000
  Er1 Er 0.00000 0.00000 0.50000 1.00000
  Pu1 Pu 0.33416 0.33416 0.50000 1.00000
  Pu2 Pu 0.66584 0.66584 0.50000 1.00000
  Te1 Te 0.40730 0.92140 0.73704 1.00000
  Te2 Te 0.24732 0.75268 0.25798 1.00000
  Te3 Te 0.59270 0.07860 0.26296 1.00000
  Te4 Te 0.07860 0.59270 0.73704 1.00000
  Te5 Te 0.75268 0.24732 0.74202 1.00000
  Te6 Te 0.92140 0.40730 0.26296 1.00000
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