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Pr5Ho3

Alexandria ALEX

Alex-ID: agm010042980 · Space group: Immm (#71)

Basic Information

Formula
Pr5Ho3
Alex-ID
agm010042980
Elements
2
Sites
8
Space group
Immm (#71)
Crystal system
orthorhombic
Volume
273.60
ų
Cell a
10.9497
Å
Cell b
10.9497
Å
Cell c
10.9497
Å
α angle
152.74
°
β angle
152.89
°
γ angle
38.83
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pr5Ho3
Pr
5.00 · 62.5%
Ho
3.00 · 37.5%

Energy & Stability

Energy above hull
0.0214
eV/atom
Formation energy
0.0202
eV/atom
Corrected total energy
-37.4938
eV
Raw total energy
-37.4938
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0176
eV
DOS at Fermi level
10.7668
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A3B5_368_spg5

Decomposition

Pr2Ho7 Pr

Computed at

2024-05-10 13:29:07.508273

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: agm010042980).

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 agm010042980
data_agm010042980
_cell_length_a     10.94966
_cell_length_b     10.94966
_cell_length_c     10.94966
_cell_angle_alpha  152.73616
_cell_angle_beta   152.88857
_cell_angle_gamma  38.82829
_cell_volume       273.59534
_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 0.37717 0.37717 0.00000 1.00000
  Pr2 Pr 0.50000 0.00000 0.50000 1.00000
  Pr3 Pr 0.62283 0.62283 0.00000 1.00000
  Pr4 Pr 0.74954 0.24954 0.50000 1.00000
  Pr5 Pr 0.25046 0.75046 0.50000 1.00000
  Ho1 Ho 0.87597 0.87597 0.00000 1.00000
  Ho2 Ho 0.12403 0.12403 0.00000 1.00000
  Ho3 Ho 0.00000 0.50000 0.50000 1.00000
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