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Pr(Ho2Er)2

Alexandria ALEX

Alex-ID: agm017392613 · Space group: I4/mmm (#139)

Alexandria Database API

Basic Information

Formula
Pr(Ho2Er)2
Alex-ID
agm017392613
Elements
3
Sites
7
Space group
I4/mmm (#139)
Crystal system
tetragonal
Volume
220.63
ų
Cell a
17.7503
Å
Cell b
17.7503
Å
Cell c
17.7503
Å
α angle
168.54
°
β angle
168.54
°
γ angle
16.23
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pr(Ho2Er)2
Pr
1.00 · 14.3%
Ho
4.00 · 57.1%
Er
2.00 · 28.6%

Energy & Stability

Energy above hull
0.0300
eV/atom
Formation energy
0.0259
eV/atom
Corrected total energy
-32.0423
eV
Raw total energy
-32.0423
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
10.0399
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C4_1994_spg12

Decomposition

Ho7Er2 HoEr5 PrHoEr

Computed at

2025-05-28 00:49:14

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: agm017392613).

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 agm017392613
data_agm017392613
_cell_length_a     17.75028
_cell_length_b     17.75028
_cell_length_c     17.75028
_cell_angle_alpha  168.54351
_cell_angle_beta   168.54351
_cell_angle_gamma  16.22915
_cell_volume       220.62563
_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 0.00000 0.00000 1.00000
  Ho1 Ho 0.71479 0.71479 0.00000 1.00000
  Ho2 Ho 0.28521 0.28521 0.00000 1.00000
  Ho3 Ho 0.57428 0.57428 0.00000 1.00000
  Ho4 Ho 0.42572 0.42572 0.00000 1.00000
  Er1 Er 0.85536 0.85536 0.00000 1.00000
  Er2 Er 0.14464 0.14464 0.00000 1.00000
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