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Pr3Ho(PuSe3)2

Alexandria ALEX

Alex-ID: agm035912912 · Space group: C2/m (#12)

Basic Information

Formula
Pr3Ho(PuSe3)2
Alex-ID
agm035912912
Elements
4
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
312.02
ų
Cell a
9.3859
Å
Cell b
9.3859
Å
Cell c
8.4156
Å
α angle
76.54
°
β angle
103.46
°
γ angle
154.32
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pr3Ho(PuSe3)2
Pr
3.00 · 25.0%
Ho
1.00 · 8.3%
Pu
2.00 · 16.7%
Se
6.00 · 50.0%

Energy & Stability

Energy above hull
0.0052
eV/atom
Formation energy
-1.7336
eV/atom
Corrected total energy
-89.3412
eV
Raw total energy
-89.3412
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0010
eV
DOS at Fermi level
19.7451
Total magnetisation
11.4964
μB

Additional Information

Prototype ID

AB2C3D6_456_spg12

Decomposition

Pr3Ho2PuSe6 Pr2PuSe3 Ho2Pu3Se5

Computed at

2024-12-06 05:51:28

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: agm035912912).

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 agm035912912
data_agm035912912
_cell_length_a     9.38589
_cell_length_b     9.38589
_cell_length_c     8.41559
_cell_angle_alpha  76.53851
_cell_angle_beta   103.46149
_cell_angle_gamma  154.31581
_cell_volume       312.02457
_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 0.00000 1.00000
  Pr2 Pr 0.83228 0.16772 0.66665 1.00000
  Pr3 Pr 0.16772 0.83228 0.33335 1.00000
  Ho1 Ho 0.50000 0.50000 0.50000 1.00000
  Pu1 Pu 0.83397 0.16603 0.16651 1.00000
  Pu2 Pu 0.16603 0.83397 0.83349 1.00000
  Se1 Se 0.33794 0.66206 0.41212 1.00000
  Se2 Se 0.66935 0.33065 0.07700 1.00000
  Se3 Se 0.66206 0.33794 0.58788 1.00000
  Se4 Se 0.00129 0.99871 0.73858 1.00000
  Se5 Se 0.99871 0.00129 0.26142 1.00000
  Se6 Se 0.33065 0.66935 0.92300 1.00000
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