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Pr5(HoEr)2

Alexandria ALEX

Alex-ID: agm005565686 · Space group: C2/m (#12)

Basic Information

Formula
Pr5(HoEr)2
Alex-ID
agm005565686
Elements
3
Sites
9
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
303.79
ų
Cell a
6.2924
Å
Cell b
6.2929
Å
Cell c
14.0386
Å
α angle
58.50
°
β angle
132.17
°
γ angle
131.92
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pr5(HoEr)2
Pr
5.00 · 55.6%
Ho
2.00 · 22.2%
Er
2.00 · 22.2%

Energy & Stability

Energy above hull
0.0272
eV/atom
Formation energy
0.0240
eV/atom
Corrected total energy
-41.9867
eV
Raw total energy
-41.9867
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
13.4317
Total magnetisation
0.0001
μB

Additional Information

Prototype ID

A2B2C5_368_spg12

Decomposition

PrHoEr Pr

Computed at

2023-06-04 13:11:30.499743

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: agm005565686).

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 agm005565686
data_agm005565686
_cell_length_a     6.29236
_cell_length_b     6.29290
_cell_length_c     14.03863
_cell_angle_alpha  58.50482
_cell_angle_beta   132.16871
_cell_angle_gamma  131.92345
_cell_volume       303.78652
_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 0.44827 0.66500 0.11273 1.00000
  Pr2 Pr 0.55173 0.33500 0.88727 1.00000
  Pr3 Pr 0.22094 0.33346 0.55479 1.00000
  Pr4 Pr 0.77906 0.66654 0.44521 1.00000
  Pr5 Pr 0.00000 0.00000 0.00000 1.00000
  Ho1 Ho 0.66567 0.00022 0.66646 1.00000
  Ho2 Ho 0.33433 0.99978 0.33354 1.00000
  Er1 Er 0.10734 0.66773 0.77546 1.00000
  Er2 Er 0.89266 0.33227 0.22454 1.00000
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