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PrNdPuSe3

Alexandria ALEX

Alex-ID: agm050610399 · Space group: P2_1/m (#11)

Basic Information

Formula
PrNdPuSe3
Alex-ID
agm050610399
Elements
4
Sites
12
Space group
P2_1/m (#11)
Crystal system
monoclinic
Volume
317.15
ų
Cell a
4.2136
Å
Cell b
7.3070
Å
Cell c
10.3007
Å
α angle
89.93
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
PrNdPuSe3
Pr
2.00 · 16.7%
Nd
2.00 · 16.7%
Pu
2.00 · 16.7%
Se
6.00 · 50.0%

Energy & Stability

Energy above hull
0.0031
eV/atom
Formation energy
-1.7512
eV/atom
Corrected total energy
-89.7350
eV
Raw total energy
-89.7350
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0164
eV
DOS at Fermi level
18.9570
Total magnetisation
11.6127
μB

Additional Information

Prototype ID

ABCD3_47_spg11

Decomposition

Nd2PuSe3 Pr2PuSe3

Computed at

2024-10-16 01:33:38.336615

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: agm050610399).

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 agm050610399
data_agm050610399
_cell_length_a     4.21358
_cell_length_b     7.30701
_cell_length_c     10.30074
_cell_angle_alpha  89.93255
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       317.14553
_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 0.41716 0.33670 1.00000
  Pr2 Pr 0.25000 0.58284 0.66330 1.00000
  Nd1 Nd 0.75000 0.74989 0.99571 1.00000
  Nd2 Nd 0.25000 0.25011 0.00429 1.00000
  Pu1 Pu 0.75000 0.08335 0.66781 1.00000
  Pu2 Pu 0.25000 0.91665 0.33219 1.00000
  Se1 Se 0.25000 0.92237 0.82970 1.00000
  Se2 Se 0.75000 0.07763 0.17030 1.00000
  Se3 Se 0.75000 0.41105 0.83322 1.00000
  Se4 Se 0.25000 0.58895 0.16678 1.00000
  Se5 Se 0.25000 0.23766 0.50331 1.00000
  Se6 Se 0.75000 0.76234 0.49669 1.00000
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