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Pr5Ho3Er

Alexandria ALEX

Alex-ID: agm005961744 · Space group: C2/c (#15)

Basic Information

Formula
Pr5Ho3Er
Alex-ID
agm005961744
Elements
3
Sites
18
Space group
C2/c (#15)
Crystal system
monoclinic
Volume
633.82
ų
Cell a
6.3466
Å
Cell b
10.9979
Å
Cell c
11.7980
Å
α angle
124.72
°
β angle
90.00
°
γ angle
106.77
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pr5Ho3Er
Pr
10.00 · 55.6%
Ho
6.00 · 33.3%
Er
2.00 · 11.1%

Energy & Stability

Energy above hull
0.2719
eV/atom
Formation energy
0.2695
eV/atom
Corrected total energy
-79.5844
eV
Raw total energy
-79.5844
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0071
eV
DOS at Fermi level
24.5367
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB3C5_368_spg15

Decomposition

Pr2Ho7 PrHoEr Pr

Computed at

2023-08-01 11:07:46.728254

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: agm005961744).

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 agm005961744
data_agm005961744
_cell_length_a     6.34657
_cell_length_b     10.99793
_cell_length_c     11.79799
_cell_angle_alpha  124.71618
_cell_angle_beta   90.00001
_cell_angle_gamma  106.77025
_cell_volume       633.82139
_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 0.40803 1.00000 0.75000 1.00000
  Pr2 Pr 0.64534 0.63965 0.97020 1.00000
  Pr3 Pr 0.80854 0.27662 0.11474 1.00000
  Pr4 Pr 0.35466 0.36035 0.02980 1.00000
  Pr5 Pr 0.53192 0.72338 0.38526 1.00000
  Pr6 Pr 0.59197 0.00000 0.25000 1.00000
  Pr7 Pr 0.99431 0.63965 0.47020 1.00000
  Pr8 Pr 0.00569 0.36035 0.52980 1.00000
  Pr9 Pr 0.46808 0.27662 0.61474 1.00000
  Pr10 Pr 0.19146 0.72338 0.88526 1.00000
  Ho1 Ho 0.00000 0.00000 0.00000 1.00000
  Ho2 Ho 0.39877 0.34984 0.32564 1.00000
  Ho3 Ho 0.00000 0.00000 0.50000 1.00000
  Ho4 Ho 0.60123 0.65016 0.67436 1.00000
  Ho5 Ho 0.95107 0.34984 0.82564 1.00000
  Ho6 Ho 0.04893 0.65016 0.17436 1.00000
  Er1 Er 0.89895 1.00000 0.75000 1.00000
  Er2 Er 0.10105 0.00000 0.25000 1.00000
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