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Pr3Ho2Se5

Alexandria ALEX

Alex-ID: agm042744232 · Space group: C2/m (#12)

Basic Information

Formula
Pr3Ho2Se5
Alex-ID
agm042744232
Elements
3
Sites
10
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
258.61
ų
Cell a
7.2341
Å
Cell b
7.2341
Å
Cell c
10.4002
Å
α angle
61.32
°
β angle
118.68
°
γ angle
146.70
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pr3Ho2Se5
Pr
3.00 · 30.0%
Ho
2.00 · 20.0%
Se
5.00 · 50.0%

Energy & Stability

Energy above hull
0.0071
eV/atom
Formation energy
-1.7945
eV/atom
Corrected total energy
-58.9074
eV
Raw total energy
-58.9073
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
3.7091
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B3C5_176_spg12

Decomposition

Pr4HoSe5 Pr2Ho3Se5

Computed at

2025-01-07 00:18:34

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: agm042744232).

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 agm042744232
data_agm042744232
_cell_length_a     7.23411
_cell_length_b     7.23411
_cell_length_c     10.40020
_cell_angle_alpha  61.31797
_cell_angle_beta   118.68203
_cell_angle_gamma  146.70099
_cell_volume       258.61008
_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 0.00000 0.00000 1.00000
  Pr2 Pr 0.79052 0.20948 0.19457 1.00000
  Pr3 Pr 0.20948 0.79052 0.80543 1.00000
  Ho1 Ho 0.59615 0.40385 0.40123 1.00000
  Ho2 Ho 0.40385 0.59615 0.59877 1.00000
  Se1 Se 0.00000 0.00000 0.50000 1.00000
  Se2 Se 0.40550 0.59450 0.11349 1.00000
  Se3 Se 0.59450 0.40550 0.88651 1.00000
  Se4 Se 0.19750 0.80250 0.31658 1.00000
  Se5 Se 0.80250 0.19750 0.68342 1.00000
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