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Pr3(HoEr)4

Alexandria ALEX

Alex-ID: agm005698557 · Space group: Immm (#71)

Basic Information

Formula
Pr3(HoEr)4
Alex-ID
agm005698557
Elements
3
Sites
11
Space group
Immm (#71)
Crystal system
orthorhombic
Volume
353.54
ų
Cell a
3.5753
Å
Cell b
5.0314
Å
Cell c
19.8928
Å
α angle
97.25
°
β angle
95.12
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pr3(HoEr)4
Pr
3.00 · 27.3%
Ho
4.00 · 36.4%
Er
4.00 · 36.4%

Energy & Stability

Energy above hull
0.0280
eV/atom
Formation energy
0.0232
eV/atom
Corrected total energy
-50.6621
eV
Raw total energy
-50.6621
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
13.9974
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A3B4C4_55_spg71

Decomposition

Ho7Er2 HoEr5 PrHoEr

Computed at

2023-07-02 01:50:35.659446

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: agm005698557).

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 agm005698557
data_agm005698557
_cell_length_a     3.57528
_cell_length_b     5.03139
_cell_length_c     19.89284
_cell_angle_alpha  97.25288
_cell_angle_beta   95.12401
_cell_angle_gamma  90.00018
_cell_volume       353.54037
_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 0.63669 0.63667 0.27446 1.00000
  Pr2 Pr 0.36328 0.36335 0.72554 1.00000
  Pr3 Pr 0.00002 0.00002 0.00000 1.00000
  Ho1 Ho 0.54642 0.54551 0.09265 1.00000
  Ho2 Ho 0.45361 0.45451 0.90735 1.00000
  Ho3 Ho 0.81759 0.81668 0.63314 1.00000
  Ho4 Ho 0.18234 0.18334 0.36686 1.00000
  Er1 Er 0.09201 0.08965 0.18194 1.00000
  Er2 Er 0.27168 0.27208 0.54436 1.00000
  Er3 Er 0.72821 0.72795 0.45564 1.00000
  Er4 Er 0.90800 0.91038 0.81806 1.00000
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