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PrNd2(PuTe2)3

Alexandria ALEX

Alex-ID: agm034250796 · Space group: C2/m (#12)

Basic Information

Formula
PrNd2(PuTe2)3
Alex-ID
agm034250796
Elements
4
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
379.19
ų
Cell a
10.0359
Å
Cell b
10.0359
Å
Cell c
8.9495
Å
α angle
76.56
°
β angle
76.56
°
γ angle
25.67
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
PrNd2(PuTe2)3
Pr
1.00 · 8.3%
Nd
2.00 · 16.7%
Pu
3.00 · 25.0%
Te
6.00 · 50.0%

Energy & Stability

Energy above hull
0.0083
eV/atom
Formation energy
-1.2702
eV/atom
Corrected total energy
-91.4168
eV
Raw total energy
-91.4168
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0001
eV
DOS at Fermi level
34.8233
Total magnetisation
5.8347
μB

Additional Information

Prototype ID

AB2C3D6_201_spg12

Decomposition

NdPuTe2 PrPuTe2

Computed at

2024-11-01 12:06:09.631246

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: agm034250796).

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 agm034250796
data_agm034250796
_cell_length_a     10.03590
_cell_length_b     10.03590
_cell_length_c     8.94949
_cell_angle_alpha  76.56291
_cell_angle_beta   76.56291
_cell_angle_gamma  25.66789
_cell_volume       379.18805
_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 0.50000 0.50000 1.00000
  Nd1 Nd 0.83633 0.83633 0.33113 1.00000
  Nd2 Nd 0.16367 0.16367 0.66887 1.00000
  Pu1 Pu 0.50000 0.50000 0.00000 1.00000
  Pu2 Pu 0.16819 0.16819 0.16774 1.00000
  Pu3 Pu 0.83181 0.83181 0.83226 1.00000
  Te1 Te 0.33146 0.33146 0.58748 1.00000
  Te2 Te 0.66659 0.66659 0.92158 1.00000
  Te3 Te 0.66854 0.66854 0.41252 1.00000
  Te4 Te 0.99709 0.99709 0.75759 1.00000
  Te5 Te 0.00291 0.00291 0.24241 1.00000
  Te6 Te 0.33341 0.33341 0.07842 1.00000
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