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Pr2Ho

Alexandria ALEX

Alex-ID: agm026876643 · Space group: P-1 (#2)

Basic Information

Formula
Pr2Ho
Alex-ID
agm026876643
Elements
2
Sites
12
Space group
P-1 (#2)
Crystal system
triclinic
Volume
414.39
ų
Cell a
6.3776
Å
Cell b
7.3683
Å
Cell c
9.0723
Å
α angle
101.74
°
β angle
96.76
°
γ angle
89.93
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pr2Ho
Pr
8.00 · 66.7%
Ho
4.00 · 33.3%

Energy & Stability

Energy above hull
0.0114
eV/atom
Formation energy
0.0104
eV/atom
Corrected total energy
-56.4611
eV
Raw total energy
-56.4611
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0043
eV
DOS at Fermi level
17.6908
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2_211_spg64

Decomposition

Pr2Ho7 Pr

Computed at

2025-04-01 17:52:49

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: agm026876643).

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 agm026876643
data_agm026876643
_cell_length_a     6.37756
_cell_length_b     7.36833
_cell_length_c     9.07226
_cell_angle_alpha  101.74284
_cell_angle_beta   96.75811
_cell_angle_gamma  89.93470
_cell_volume       414.38637
_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 0.89045 0.58451 0.83691 1.00000
  Pr2 Pr 0.50000 0.00000 0.50000 1.00000
  Pr3 Pr 0.00093 0.24793 0.50240 1.00000
  Pr4 Pr 0.99907 0.75207 0.49760 1.00000
  Pr5 Pr 0.10955 0.41549 0.16309 1.00000
  Pr6 Pr 0.38826 0.83481 0.83597 1.00000
  Pr7 Pr 0.50000 0.50000 0.50000 1.00000
  Pr8 Pr 0.61174 0.16519 0.16403 1.00000
  Ho1 Ho 0.60872 0.66733 0.16537 1.00000
  Ho2 Ho 0.88980 0.08415 0.83388 1.00000
  Ho3 Ho 0.11020 0.91585 0.16612 1.00000
  Ho4 Ho 0.39128 0.33267 0.83463 1.00000
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