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Pr8Ho4H

Alexandria ALEX

Alex-ID: agm097336804 · Space group: P6/mmm (#191)

Basic Information

Formula
Pr8Ho4H
Alex-ID
agm097336804
Elements
3
Sites
13
Space group
P6/mmm (#191)
Crystal system
hexagonal
Volume
425.90
ų
Cell a
11.4509
Å
Cell b
11.4509
Å
Cell c
3.7355
Å
α angle
90.00
°
β angle
90.00
°
γ angle
119.60
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pr8Ho4H
Pr
8.00 · 61.5%
Ho
4.00 · 30.8%
H
1.00 · 7.7%

Energy & Stability

Energy above hull
0.1829
eV/atom
Formation energy
0.0910
eV/atom
Corrected total energy
-58.6419
eV
Raw total energy
-58.6419
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
21.7354
Total magnetisation
-0.0017
μB

Additional Information

Prototype ID

AB4C8_799_spg65

Decomposition

Pr2Ho7 HoH2 Pr

Computed at

2025-06-16 02:07:38

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: agm097336804).

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 agm097336804
data_agm097336804
_cell_length_a     11.45094
_cell_length_b     11.45094
_cell_length_c     3.73552
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  119.59808
_cell_volume       425.90039
_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 0.33483 0.66517 0.00000 1.00000
  Pr2 Pr 0.83586 0.66807 0.00000 1.00000
  Pr3 Pr 0.83225 0.16775 0.00000 1.00000
  Pr4 Pr 0.33193 0.16414 0.00000 1.00000
  Pr5 Pr 0.66807 0.83586 0.00000 1.00000
  Pr6 Pr 0.16775 0.83225 0.00000 1.00000
  Pr7 Pr 0.16414 0.33193 0.00000 1.00000
  Pr8 Pr 0.66517 0.33483 0.00000 1.00000
  Ho1 Ho 0.50000 0.50000 0.50000 1.00000
  Ho2 Ho 0.00000 0.50000 0.50000 1.00000
  Ho3 Ho 0.00000 0.00000 0.50000 1.00000
  Ho4 Ho 0.50000 0.00000 0.50000 1.00000
  H1 H 0.50000 0.50000 0.00000 1.00000
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