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Pr3Ho5S

Alexandria ALEX

Alex-ID: agm072178596 · Space group: P4/mmm (#123)

Basic Information

Formula
Pr3Ho5S
Alex-ID
agm072178596
Elements
3
Sites
9
Space group
P4/mmm (#123)
Crystal system
tetragonal
Volume
285.32
ų
Cell a
7.3304
Å
Cell b
7.3304
Å
Cell c
5.3098
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pr3Ho5S
Pr
3.00 · 33.3%
Ho
5.00 · 55.6%
S
1.00 · 11.1%

Energy & Stability

Energy above hull
0.1063
eV/atom
Formation energy
-0.4174
eV/atom
Corrected total energy
-45.1281
eV
Raw total energy
-44.4646
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
15.5495
Total magnetisation
0.0001
μB

Additional Information

Prototype ID

AB3C5_1063_spg123

Decomposition

Pr4HoS5 Pr2Ho7 Pr

Computed at

2024-09-24 21:38:22.648007

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: agm072178596).

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 agm072178596
data_agm072178596
_cell_length_a     7.33044
_cell_length_b     7.33044
_cell_length_c     5.30979
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       285.32344
_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 0.00000 0.50000 1.00000
  Pr2 Pr 0.00000 0.00000 0.50000 1.00000
  Pr3 Pr 0.00000 0.50000 0.50000 1.00000
  Ho1 Ho 0.50000 0.50000 0.50000 1.00000
  Ho2 Ho 0.75708 0.24292 0.00000 1.00000
  Ho3 Ho 0.24292 0.75708 0.00000 1.00000
  Ho4 Ho 0.24292 0.24292 0.00000 1.00000
  Ho5 Ho 0.75708 0.75708 0.00000 1.00000
  S1 S 0.50000 0.50000 0.00000 1.00000
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