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Pr(HoEr2)4

Alexandria ALEX

Alex-ID: agm006063151 · Space group: R-3m (#166)

Basic Information

Formula
Pr(HoEr2)4
Alex-ID
agm006063151
Elements
3
Sites
13
Space group
R-3m (#166)
Crystal system
trigonal
Volume
407.66
ų
Cell a
7.2509
Å
Cell b
7.2508
Å
Cell c
9.8839
Å
α angle
90.00
°
β angle
111.52
°
γ angle
120.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pr(HoEr2)4
Pr
1.00 · 7.7%
Ho
4.00 · 30.8%
Er
8.00 · 61.5%

Energy & Stability

Energy above hull
0.2118
eV/atom
Formation energy
0.2065
eV/atom
Corrected total energy
-56.9158
eV
Raw total energy
-56.9158
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
15.0459
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB4C8_115_spg166

Decomposition

Ho7Er2 HoEr5 PrHoEr

Computed at

2023-08-30 19:26:06.867384

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: agm006063151).

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 agm006063151
data_agm006063151
_cell_length_a     7.25090
_cell_length_b     7.25080
_cell_length_c     9.88388
_cell_angle_alpha  89.99985
_cell_angle_beta   111.52015
_cell_angle_gamma  119.99918
_cell_volume       407.66336
_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 0.00000 0.50000 0.50000 1.00000
  Ho1 Ho 0.00000 0.00000 0.00000 1.00000
  Ho2 Ho 0.00000 0.50000 0.00000 1.00000
  Ho3 Ho 0.50000 0.50000 0.00000 1.00000
  Ho4 Ho 0.50000 0.00000 0.00000 1.00000
  Er1 Er 0.56295 0.78147 0.34443 1.00000
  Er2 Er 0.43705 0.21853 0.65557 1.00000
  Er3 Er 0.49830 0.24915 0.30501 1.00000
  Er4 Er 0.94414 0.19330 0.69499 1.00000
  Er5 Er 0.50170 0.75085 0.69499 1.00000
  Er6 Er 0.94414 0.75085 0.69499 1.00000
  Er7 Er 0.05586 0.24915 0.30501 1.00000
  Er8 Er 0.05586 0.80670 0.30501 1.00000
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