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PrHo2PuSe4

Alexandria ALEX

Alex-ID: agm030981765 · Space group: Imma (#74)

Basic Information

Formula
PrHo2PuSe4
Alex-ID
agm030981765
Elements
4
Sites
16
Space group
Imma (#74)
Crystal system
orthorhombic
Volume
398.91
ų
Cell a
8.2624
Å
Cell b
8.2624
Å
Cell c
8.2624
Å
α angle
120.00
°
β angle
119.98
°
γ angle
90.02
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
PrHo2PuSe4
Pr
2.00 · 12.5%
Ho
4.00 · 25.0%
Pu
2.00 · 12.5%
Se
8.00 · 50.0%

Energy & Stability

Energy above hull
0.0057
eV/atom
Formation energy
-1.7210
eV/atom
Corrected total energy
-112.0067
eV
Raw total energy
-112.0067
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0001
eV
DOS at Fermi level
20.4353
Total magnetisation
11.9461
μB

Additional Information

Prototype ID

ABC2D4_74_spg74

Decomposition

Ho2PuSe3 Pr3Ho2PuSe6

Computed at

2025-01-21 21:47:53

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: agm030981765).

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 agm030981765
data_agm030981765
_cell_length_a     8.26242
_cell_length_b     8.26242
_cell_length_c     8.26242
_cell_angle_alpha  119.99780
_cell_angle_beta   119.98041
_cell_angle_gamma  90.01887
_cell_volume       398.91379
_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 0.00000 0.50000 0.00000 1.00000
  Pr2 Pr 0.00000 0.00000 0.50000 1.00000
  Ho1 Ho 0.50000 0.00000 0.50000 1.00000
  Ho2 Ho 0.00000 0.00000 0.00000 1.00000
  Ho3 Ho 0.50000 0.00000 0.00000 1.00000
  Ho4 Ho 0.50000 0.50000 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 0.25576 0.25089 0.49512 1.00000
  Se2 Se 0.25576 0.76064 0.00488 1.00000
  Se3 Se 0.74424 0.23936 0.99512 1.00000
  Se4 Se 0.74424 0.74911 0.50488 1.00000
  Se5 Se 0.73555 0.24735 0.48820 1.00000
  Se6 Se 0.25915 0.24735 0.01180 1.00000
  Se7 Se 0.74085 0.75265 0.98820 1.00000
  Se8 Se 0.26445 0.75265 0.51180 1.00000
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