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Pr2Ho2Er5

Alexandria ALEX

Alex-ID: agm009055657 · Space group: C2/m (#12)

Basic Information

Formula
Pr2Ho2Er5
Alex-ID
agm009055657
Elements
3
Sites
9
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
286.55
ų
Cell a
9.4798
Å
Cell b
9.4798
Å
Cell c
8.8290
Å
α angle
76.51
°
β angle
103.49
°
γ angle
158.17
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pr2Ho2Er5
Pr
2.00 · 22.2%
Ho
2.00 · 22.2%
Er
5.00 · 55.6%

Energy & Stability

Energy above hull
0.0023
eV/atom
Formation energy
-0.0027
eV/atom
Corrected total energy
-41.5637
eV
Raw total energy
-41.5637
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
11.0634
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B2C5_485_spg2

Decomposition

HoEr5 PrHoEr Pr

Computed at

2025-01-03 08:54:28

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: agm009055657).

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 agm009055657
data_agm009055657
_cell_length_a     9.47981
_cell_length_b     9.47981
_cell_length_c     8.82901
_cell_angle_alpha  76.51297
_cell_angle_beta   103.48703
_cell_angle_gamma  158.17376
_cell_volume       286.55169
_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 0.33435 0.66565 0.99844 1.00000
  Pr2 Pr 0.66565 0.33435 0.00156 1.00000
  Ho1 Ho 0.59215 0.40785 0.33620 1.00000
  Ho2 Ho 0.40785 0.59215 0.66380 1.00000
  Er1 Er 0.74025 0.25975 0.66235 1.00000
  Er2 Er 0.25975 0.74025 0.33765 1.00000
  Er3 Er 0.92691 0.07309 0.33672 1.00000
  Er4 Er 0.07309 0.92691 0.66328 1.00000
  Er5 Er 0.00000 0.00000 0.00000 1.00000
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