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PrPuTe3Pd

Alexandria ALEX

Alex-ID: agm047743479 · Space group: P2_1/m (#11)

Basic Information

Formula
PrPuTe3Pd
Alex-ID
agm047743479
Elements
4
Sites
12
Space group
P2_1/m (#11)
Crystal system
monoclinic
Volume
359.40
ų
Cell a
4.3072
Å
Cell b
8.5043
Å
Cell c
10.0178
Å
α angle
78.36
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
PrPuTe3Pd
Pr
2.00 · 16.7%
Pu
2.00 · 16.7%
Te
6.00 · 50.0%
Pd
2.00 · 16.7%

Energy & Stability

Energy above hull
0.0184
eV/atom
Formation energy
-1.0871
eV/atom
Corrected total energy
-80.5130
eV
Raw total energy
-80.5130
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0029
eV
DOS at Fermi level
27.6752
Total magnetisation
10.2177
μB

Additional Information

Prototype ID

ABCD3_1_spg11

Decomposition

Pr(TePd2)2 Pu3Te4 Pr2Te3Pd Te2Pd3

Computed at

2024-11-08 16:03:16.676798

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: agm047743479).

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 agm047743479
data_agm047743479
_cell_length_a     4.30721
_cell_length_b     8.50429
_cell_length_c     10.01780
_cell_angle_alpha  78.35607
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       359.39802
_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 0.75000 0.67280 0.21845 1.00000
  Pr2 Pr 0.25000 0.32720 0.78155 1.00000
  Pu1 Pu 0.75000 0.16650 0.33221 1.00000
  Pu2 Pu 0.25000 0.83350 0.66779 1.00000
  Te1 Te 0.25000 0.41544 0.36350 1.00000
  Te2 Te 0.75000 0.58456 0.63650 1.00000
  Te3 Te 0.75000 0.24234 0.02325 1.00000
  Te4 Te 0.25000 0.75766 0.97675 1.00000
  Te5 Te 0.25000 0.90099 0.34200 1.00000
  Te6 Te 0.75000 0.09901 0.65800 1.00000
  Pd1 Pd 0.75000 0.58331 0.91163 1.00000
  Pd2 Pd 0.25000 0.41669 0.08837 1.00000
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