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PmPr(PuSe2)2

Alexandria ALEX

Alex-ID: agm092233335 · Space group: Cmmm (#65)

Alexandria Database API

Basic Information

Formula
PmPr(PuSe2)2
Alex-ID
agm092233335
Elements
4
Sites
8
Space group
Cmmm (#65)
Crystal system
orthorhombic
Volume
208.71
ų
Cell a
7.2631
Å
Cell b
4.1912
Å
Cell c
7.2658
Å
α angle
90.00
°
β angle
109.33
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
PmPr(PuSe2)2
Pm
1.00 · 12.5%
Pr
1.00 · 12.5%
Pu
2.00 · 25.0%
Se
4.00 · 50.0%

Energy & Stability

Energy above hull
0.0177
eV/atom
Formation energy
-1.6906
eV/atom
Corrected total energy
-65.6857
eV
Raw total energy
-65.6857
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0003
eV
DOS at Fermi level
21.1016
Total magnetisation
11.7877
μB

Additional Information

Prototype ID

ABC2D4_305_spg10

Decomposition

Pr2Pu3Se5 Pm2PuSe3

Computed at

2025-07-01 11:25:46

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: agm092233335).

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 agm092233335
data_agm092233335
_cell_length_a     7.26311
_cell_length_b     4.19121
_cell_length_c     7.26575
_cell_angle_alpha  90.00000
_cell_angle_beta   109.33285
_cell_angle_gamma  90.00000
_cell_volume       208.70628
_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 0.00000 0.00000 0.00000 1.00000
  Pr1 Pr 0.50000 0.00000 0.50000 1.00000
  Pu1 Pu 0.00000 0.50000 0.50000 1.00000
  Pu2 Pu 0.50000 0.50000 0.00000 1.00000
  Se1 Se 0.75176 0.00000 0.24822 1.00000
  Se2 Se 0.24824 0.00000 0.75178 1.00000
  Se3 Se 0.75362 0.50000 0.75364 1.00000
  Se4 Se 0.24638 0.50000 0.24636 1.00000
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