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PmNd(PuSe2)2

Alexandria ALEX

Alex-ID: agm042853166 · Space group: Imma (#74)

Basic Information

Formula
PmNd(PuSe2)2
Alex-ID
agm042853166
Elements
4
Sites
16
Space group
Imma (#74)
Crystal system
orthorhombic
Volume
412.45
ų
Cell a
8.3553
Å
Cell b
8.3553
Å
Cell c
8.3553
Å
α angle
120.01
°
β angle
119.99
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
PmNd(PuSe2)2
Pm
2.00 · 12.5%
Nd
2.00 · 12.5%
Pu
4.00 · 25.0%
Se
8.00 · 50.0%

Energy & Stability

Energy above hull
0.0002
eV/atom
Formation energy
-1.7006
eV/atom
Corrected total energy
-131.5085
eV
Raw total energy
-131.5086
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0001
eV
DOS at Fermi level
33.7308
Total magnetisation
23.1691
μB

Additional Information

Prototype ID

ABC2D4_74_spg74

Decomposition

NdPuSe2 PmPuSe2

Computed at

2024-11-01 06:05:47.607038

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: agm042853166).

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 agm042853166
data_agm042853166
_cell_length_a     8.35533
_cell_length_b     8.35533
_cell_length_c     8.35533
_cell_angle_alpha  120.00897
_cell_angle_beta   119.99279
_cell_angle_gamma  89.99847
_cell_volume       412.44918
_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
  Pm1 Pm 0.50000 0.00000 0.00000 1.00000
  Pm2 Pm 0.50000 0.50000 0.50000 1.00000
  Nd1 Nd 0.50000 0.00000 0.50000 1.00000
  Nd2 Nd 0.00000 0.00000 0.00000 1.00000
  Pu1 Pu 0.00000 0.50000 0.00000 1.00000
  Pu2 Pu 0.00000 0.00000 0.50000 1.00000
  Pu3 Pu 0.00000 0.50000 0.50000 1.00000
  Pu4 Pu 0.50000 0.50000 0.00000 1.00000
  Se1 Se 0.75077 0.74733 0.00343 1.00000
  Se2 Se 0.24390 0.74733 0.49657 1.00000
  Se3 Se 0.75610 0.25267 0.50343 1.00000
  Se4 Se 0.24923 0.25267 0.99657 1.00000
  Se5 Se 0.75174 0.25713 0.00539 1.00000
  Se6 Se 0.75174 0.74635 0.49461 1.00000
  Se7 Se 0.24826 0.25365 0.50539 1.00000
  Se8 Se 0.24826 0.74287 0.99461 1.00000
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