Navigation

HEAS Data Platform · Materials Science Database

Pr3Ho

Alexandria ALEX

Alex-ID: agm008124609 · Space group: Cmcm (#63)

Basic Information

Formula
Pr3Ho
Alex-ID
agm008124609
Elements
2
Sites
8
Space group
Cmcm (#63)
Crystal system
orthorhombic
Volume
281.65
ų
Cell a
7.4040
Å
Cell b
7.4040
Å
Cell c
5.9312
Å
α angle
90.00
°
β angle
90.00
°
γ angle
119.98
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pr3Ho
Pr
6.00 · 75.0%
Ho
2.00 · 25.0%

Energy & Stability

Energy above hull
0.0351
eV/atom
Formation energy
0.0343
eV/atom
Corrected total energy
-37.5863
eV
Raw total energy
-37.5863
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0085
eV
DOS at Fermi level
13.5962
Total magnetisation
-0.0001
μB

Additional Information

Prototype ID

AB3_187_spg63

Decomposition

Pr2Ho7 Pr

Computed at

2024-05-15 10:26:11.328686

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: agm008124609).

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 agm008124609
data_agm008124609
_cell_length_a     7.40400
_cell_length_b     7.40400
_cell_length_c     5.93120
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  119.97584
_cell_volume       281.65154
_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 0.08217 0.91783 0.25000 1.00000
  Pr2 Pr 0.58364 0.91735 0.25000 1.00000
  Pr3 Pr 0.08265 0.41636 0.25000 1.00000
  Pr4 Pr 0.91783 0.08217 0.75000 1.00000
  Pr5 Pr 0.41636 0.08265 0.75000 1.00000
  Pr6 Pr 0.91735 0.58364 0.75000 1.00000
  Ho1 Ho 0.58285 0.41715 0.25000 1.00000
  Ho2 Ho 0.41715 0.58285 0.75000 1.00000
Get direct link