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PrHoRu

Alexandria ALEX

Alex-ID: agm005644078 · Space group: P4_2/m (#84)

Basic Information

Formula
PrHoRu
Alex-ID
agm005644078
Elements
3
Sites
12
Space group
P4_2/m (#84)
Crystal system
tetragonal
Volume
322.15
ų
Cell a
4.3609
Å
Cell b
8.5949
Å
Cell c
8.5949
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
PrHoRu
Pr
4.00 · 33.3%
Ho
4.00 · 33.3%
Ru
4.00 · 33.3%

Energy & Stability

Energy above hull
0.1127
eV/atom
Formation energy
-0.1822
eV/atom
Corrected total energy
-76.7391
eV
Raw total energy
-76.7391
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0183
eV
DOS at Fermi level
8.1367
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC_8743_spg84

Decomposition

Pr5Ru2 Ho2Ru Ho4Ru3

Computed at

2023-06-18 08:37:04.661832

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: agm005644078).

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 agm005644078
data_agm005644078
_cell_length_a     4.36089
_cell_length_b     8.59494
_cell_length_c     8.59494
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       322.15227
_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 0.78278 0.55740 1.00000
  Pr2 Pr 0.00000 0.44260 0.78278 1.00000
  Pr3 Pr 0.00000 0.55740 0.21722 1.00000
  Pr4 Pr 0.50000 0.21722 0.44260 1.00000
  Ho1 Ho 0.50000 0.87563 0.16911 1.00000
  Ho2 Ho 0.50000 0.12437 0.83089 1.00000
  Ho3 Ho 0.00000 0.16911 0.12437 1.00000
  Ho4 Ho 0.00000 0.83089 0.87563 1.00000
  Ru1 Ru 0.50000 0.37196 0.08689 1.00000
  Ru2 Ru 0.00000 0.91311 0.37196 1.00000
  Ru3 Ru 0.00000 0.08689 0.62804 1.00000
  Ru4 Ru 0.50000 0.62804 0.91311 1.00000
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