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Pr2HoEr4

Alexandria ALEX

Alex-ID: agm017995751 · Space group: I4/mmm (#139)

Basic Information

Formula
Pr2HoEr4
Alex-ID
agm017995751
Elements
3
Sites
7
Space group
I4/mmm (#139)
Crystal system
tetragonal
Volume
225.09
ų
Cell a
17.8150
Å
Cell b
17.8150
Å
Cell c
17.8150
Å
α angle
168.49
°
β angle
168.49
°
γ angle
16.30
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pr2HoEr4
Pr
2.00 · 28.6%
Ho
1.00 · 14.3%
Er
4.00 · 57.1%

Energy & Stability

Energy above hull
0.0316
eV/atom
Formation energy
0.0272
eV/atom
Corrected total energy
-32.2072
eV
Raw total energy
-32.2072
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
9.9161
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C4_1994_spg12

Decomposition

HoEr5 PrHoEr Pr

Computed at

2025-06-26 21:15:22

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: agm017995751).

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 agm017995751
data_agm017995751
_cell_length_a     17.81504
_cell_length_b     17.81504
_cell_length_c     17.81504
_cell_angle_alpha  168.49048
_cell_angle_beta   168.49048
_cell_angle_gamma  16.30452
_cell_volume       225.09080
_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 0.85754 0.85754 0.00000 1.00000
  Pr2 Pr 0.14246 0.14246 0.00000 1.00000
  Ho1 Ho 0.00000 0.00000 0.00000 1.00000
  Er1 Er 0.71520 0.71520 0.00000 1.00000
  Er2 Er 0.28480 0.28480 0.00000 1.00000
  Er3 Er 0.56939 0.56939 0.00000 1.00000
  Er4 Er 0.43061 0.43061 0.00000 1.00000
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