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Pr6Y2Ho3

Alexandria ALEX

Alex-ID: agm003347653 · Space group: I4/mmm (#139)

Basic Information

Formula
Pr6Y2Ho3
Alex-ID
agm003347653
Elements
3
Sites
11
Space group
I4/mmm (#139)
Crystal system
tetragonal
Volume
392.54
ų
Cell a
4.7679
Å
Cell b
4.7679
Å
Cell c
17.5939
Å
α angle
97.79
°
β angle
97.79
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pr6Y2Ho3
Pr
6.00 · 54.5%
Y
2.00 · 18.2%
Ho
3.00 · 27.3%

Energy & Stability

Energy above hull
0.3056
eV/atom
Formation energy
0.3014
eV/atom
Corrected total energy
-52.0497
eV
Raw total energy
-52.0497
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
16.3264
Total magnetisation
0.0001
μB

Additional Information

Prototype ID

A2B3C6_166_spg139

Decomposition

Pr2Ho7 PrYHo Pr

Computed at

2022-02-02 20:09:06.908365

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: agm003347653).

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 agm003347653
data_agm003347653
_cell_length_a     4.76787
_cell_length_b     4.76787
_cell_length_c     17.59386
_cell_angle_alpha  97.78742
_cell_angle_beta   97.78742
_cell_angle_gamma  90.00000
_cell_volume       392.54150
_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 0.12044 0.62045 0.24089 1.00000
  Pr2 Pr 0.62044 0.12045 0.24089 1.00000
  Pr3 Pr 0.87956 0.37955 0.75911 1.00000
  Pr4 Pr 0.37956 0.87955 0.75911 1.00000
  Pr5 Pr 0.70770 0.70770 0.41539 1.00000
  Pr6 Pr 0.29230 0.29230 0.58461 1.00000
  Y1 Y 0.45507 0.45507 0.91014 1.00000
  Y2 Y 0.54493 0.54493 0.08986 1.00000
  Ho1 Ho 0.00000 0.00000 0.00000 1.00000
  Ho2 Ho 0.80691 0.80691 0.61383 1.00000
  Ho3 Ho 0.19309 0.19309 0.38617 1.00000
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