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Pr6Ho

Alexandria ALEX

Alex-ID: agm005406620 · Space group: Im-3m (#229)

Basic Information

Formula
Pr6Ho
Alex-ID
agm005406620
Elements
2
Sites
7
Space group
Im-3m (#229)
Crystal system
cubic
Volume
284.44
ų
Cell a
7.1758
Å
Cell b
7.1758
Å
Cell c
7.1758
Å
α angle
109.47
°
β angle
109.47
°
γ angle
109.47
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pr6Ho
Pr
6.00 · 85.7%
Ho
1.00 · 14.3%

Energy & Stability

Energy above hull
1.2374
eV/atom
Formation energy
1.2370
eV/atom
Corrected total energy
-24.6235
eV
Raw total energy
-24.6235
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
5.4909
Total magnetisation
0.0002
μB

Additional Information

Prototype ID

AB6_105_spg229

Decomposition

Pr2Ho7 Pr

Computed at

2022-12-15 19:48:42.358014

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: agm005406620).

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 agm005406620
data_agm005406620
_cell_length_a     7.17580
_cell_length_b     7.17580
_cell_length_c     7.17580
_cell_angle_alpha  109.47122
_cell_angle_beta   109.47122
_cell_angle_gamma  109.47122
_cell_volume       284.43840
_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 0.25000 0.75000 0.50000 1.00000
  Pr2 Pr 0.50000 0.75000 0.25000 1.00000
  Pr3 Pr 0.25000 0.50000 0.75000 1.00000
  Pr4 Pr 0.75000 0.25000 0.50000 1.00000
  Pr5 Pr 0.50000 0.25000 0.75000 1.00000
  Pr6 Pr 0.75000 0.50000 0.25000 1.00000
  Ho1 Ho 0.00000 0.00000 0.00000 1.00000
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