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Pr3HoEr5

Alexandria ALEX

Alex-ID: agm003565142 · Space group: C2/m (#12)

Basic Information

Formula
Pr3HoEr5
Alex-ID
agm003565142
Elements
3
Sites
18
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
662.10
ų
Cell a
9.5404
Å
Cell b
9.5404
Å
Cell c
11.6916
Å
α angle
52.29
°
β angle
52.29
°
γ angle
72.17
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pr3HoEr5
Pr
6.00 · 33.3%
Ho
2.00 · 11.1%
Er
10.00 · 55.6%

Energy & Stability

Energy above hull
0.5379
eV/atom
Formation energy
0.5339
eV/atom
Corrected total energy
-73.8783
eV
Raw total energy
-73.8783
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0035
eV
DOS at Fermi level
24.5783
Total magnetisation
-0.0001
μB

Additional Information

Prototype ID

AB3C5_209_spg12

Decomposition

HoEr5 Pr

Computed at

2022-03-25 05:54:50.398675

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: agm003565142).

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 agm003565142
data_agm003565142
_cell_length_a     9.54042
_cell_length_b     9.54042
_cell_length_c     11.69157
_cell_angle_alpha  52.29099
_cell_angle_beta   52.29099
_cell_angle_gamma  72.17448
_cell_volume       662.09857
_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 0.70291 0.70291 0.80668 1.00000
  Pr2 Pr 0.66064 0.66064 0.36647 1.00000
  Pr3 Pr 0.00000 0.00000 0.00000 1.00000
  Pr4 Pr 0.00000 0.00000 0.50000 1.00000
  Pr5 Pr 0.29709 0.29709 0.19332 1.00000
  Pr6 Pr 0.33936 0.33936 0.63353 1.00000
  Ho1 Ho 0.14765 0.14765 0.60494 1.00000
  Ho2 Ho 0.85235 0.85235 0.39506 1.00000
  Er1 Er 0.84326 0.34446 0.24354 1.00000
  Er2 Er 0.25892 0.74108 0.00000 1.00000
  Er3 Er 0.81116 0.81116 0.96839 1.00000
  Er4 Er 0.48978 0.48978 0.22449 1.00000
  Er5 Er 0.51022 0.51022 0.77551 1.00000
  Er6 Er 0.18884 0.18884 0.03161 1.00000
  Er7 Er 0.34446 0.84326 0.24354 1.00000
  Er8 Er 0.74108 0.25892 0.00000 1.00000
  Er9 Er 0.15674 0.65554 0.75646 1.00000
  Er10 Er 0.65554 0.15674 0.75646 1.00000
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