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Pr2Ho2Er3

Alexandria ALEX

Alex-ID: agm017605976 · Space group: I4/mmm (#139)

Basic Information

Formula
Pr2Ho2Er3
Alex-ID
agm017605976
Elements
3
Sites
7
Space group
I4/mmm (#139)
Crystal system
tetragonal
Volume
225.55
ų
Cell a
3.5690
Å
Cell b
3.5691
Å
Cell c
17.8858
Å
α angle
84.27
°
β angle
95.73
°
γ angle
89.99
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pr2Ho2Er3
Pr
2.00 · 28.6%
Ho
2.00 · 28.6%
Er
3.00 · 42.9%

Energy & Stability

Energy above hull
0.0357
eV/atom
Formation energy
0.0307
eV/atom
Corrected total energy
-32.1983
eV
Raw total energy
-32.1983
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
10.3097
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B2C3_51_spg65

Decomposition

HoEr5 PrHoEr Pr

Computed at

2025-06-26 09:31:00

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: agm017605976).

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 agm017605976
data_agm017605976
_cell_length_a     3.56900
_cell_length_b     3.56911
_cell_length_c     17.88580
_cell_angle_alpha  84.27197
_cell_angle_beta   95.72599
_cell_angle_gamma  89.98556
_cell_volume       225.55119
_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 0.78801 0.21199 0.57646 1.00000
  Pr2 Pr 0.21199 0.78801 0.42354 1.00000
  Ho1 Ho 0.93038 0.06962 0.86132 1.00000
  Ho2 Ho 0.06962 0.93038 0.13868 1.00000
  Er1 Er 0.50000 0.50000 0.00000 1.00000
  Er2 Er 0.63877 0.36122 0.27686 1.00000
  Er3 Er 0.36123 0.63878 0.72314 1.00000
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