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Pr(HoEr2)2

Alexandria ALEX

Alex-ID: agm003441981 · Space group: P2_1/m (#11)

Basic Information

Formula
Pr(HoEr2)2
Alex-ID
agm003441981
Elements
3
Sites
14
Space group
P2_1/m (#11)
Crystal system
monoclinic
Volume
441.26
ų
Cell a
6.0755
Å
Cell b
6.5349
Å
Cell c
11.5884
Å
α angle
90.00
°
β angle
106.45
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pr(HoEr2)2
Pr
2.00 · 14.3%
Ho
4.00 · 28.6%
Er
8.00 · 57.1%

Energy & Stability

Energy above hull
0.1328
eV/atom
Formation energy
0.1275
eV/atom
Corrected total energy
-62.5991
eV
Raw total energy
-62.5991
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0173
eV
DOS at Fermi level
22.9574
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C4_329_spg15

Decomposition

Ho7Er2 HoEr5 PrHoEr

Computed at

2022-03-01 03:57:19.998948

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: agm003441981).

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 agm003441981
data_agm003441981
_cell_length_a     6.07550
_cell_length_b     6.53485
_cell_length_c     11.58836
_cell_angle_alpha  90.00000
_cell_angle_beta   106.44581
_cell_angle_gamma  90.00000
_cell_volume       441.26372
_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 0.18048 0.75000 0.13495 1.00000
  Pr2 Pr 0.81952 0.25000 0.86505 1.00000
  Ho1 Ho 0.61348 0.75000 0.00911 1.00000
  Ho2 Ho 0.38652 0.25000 0.99089 1.00000
  Ho3 Ho 0.29648 0.25000 0.45085 1.00000
  Ho4 Ho 0.70352 0.75000 0.54915 1.00000
  Er1 Er 0.63571 0.49177 0.28948 1.00000
  Er2 Er 0.98060 0.75000 0.83370 1.00000
  Er3 Er 0.01940 0.25000 0.16630 1.00000
  Er4 Er 0.63571 0.00823 0.28948 1.00000
  Er5 Er 0.86165 0.25000 0.57739 1.00000
  Er6 Er 0.36429 0.99177 0.71052 1.00000
  Er7 Er 0.36429 0.50823 0.71052 1.00000
  Er8 Er 0.13835 0.75000 0.42261 1.00000
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