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PmHo3(PuSe3)2

Alexandria ALEX

Alex-ID: agm031850225 · Space group: C2/m (#12)

Basic Information

Formula
PmHo3(PuSe3)2
Alex-ID
agm031850225
Elements
4
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
294.18
ų
Cell a
9.2047
Å
Cell b
9.2047
Å
Cell c
8.2482
Å
α angle
76.51
°
β angle
103.49
°
γ angle
154.31
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
PmHo3(PuSe3)2
Pm
1.00 · 8.3%
Ho
3.00 · 25.0%
Pu
2.00 · 16.7%
Se
6.00 · 50.0%

Energy & Stability

Energy above hull
0.0016
eV/atom
Formation energy
-1.7019
eV/atom
Corrected total energy
-88.5167
eV
Raw total energy
-88.5167
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0008
eV
DOS at Fermi level
18.3796
Total magnetisation
11.8225
μB

Additional Information

Prototype ID

AB2C3D6_28_spg12

Decomposition

Pm3PuSe4 Ho2PuSe3 Ho2Pu3Se5

Computed at

2024-12-06 05:50:00

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: agm031850225).

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 agm031850225
data_agm031850225
_cell_length_a     9.20473
_cell_length_b     9.20473
_cell_length_c     8.24818
_cell_angle_alpha  76.50506
_cell_angle_beta   103.49494
_cell_angle_gamma  154.30708
_cell_volume       294.17583
_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 0.50000 0.00000 1.00000
  Ho1 Ho 0.50000 0.50000 0.50000 1.00000
  Ho2 Ho 0.83414 0.16586 0.16641 1.00000
  Ho3 Ho 0.16586 0.83414 0.83359 1.00000
  Pu1 Pu 0.83403 0.16597 0.66709 1.00000
  Pu2 Pu 0.16597 0.83403 0.33291 1.00000
  Se1 Se 0.33029 0.66971 0.91991 1.00000
  Se2 Se 0.66538 0.33462 0.58734 1.00000
  Se3 Se 0.66971 0.33029 0.08009 1.00000
  Se4 Se 0.99823 0.00177 0.25757 1.00000
  Se5 Se 0.00177 0.99823 0.74243 1.00000
  Se6 Se 0.33462 0.66538 0.41266 1.00000
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