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Pr5NdHo12

Alexandria ALEX

Alex-ID: agm064679239 · Space group: C2/m (#12)

Basic Information

Formula
Pr5NdHo12
Alex-ID
agm064679239
Elements
3
Sites
18
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
586.88
ų
Cell a
6.2599
Å
Cell b
6.2599
Å
Cell c
17.4206
Å
α angle
86.58
°
β angle
93.42
°
γ angle
59.98
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pr5NdHo12
Pr
5.00 · 27.8%
Nd
1.00 · 5.6%
Ho
12.00 · 66.7%

Energy & Stability

Energy above hull
0.0026
eV/atom
Formation energy
-0.0002
eV/atom
Corrected total energy
-83.6382
eV
Raw total energy
-83.6382
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0022
eV
DOS at Fermi level
24.6868
Total magnetisation
0.0002
μB

Additional Information

Prototype ID

AB5C12_2_spg12

Decomposition

Pr2Ho7 Pr2NdHo6 Pr

Computed at

2025-01-25 01:02:40

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: agm064679239).

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 agm064679239
data_agm064679239
_cell_length_a     6.25992
_cell_length_b     6.25992
_cell_length_c     17.42057
_cell_angle_alpha  86.58452
_cell_angle_beta   93.41548
_cell_angle_gamma  59.98242
_cell_volume       586.87642
_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 0.50000 0.50000 0.50000 1.00000
  Pr2 Pr 0.16675 0.16675 0.50000 1.00000
  Pr3 Pr 0.83325 0.83325 0.50000 1.00000
  Pr4 Pr 0.66668 0.66668 0.00000 1.00000
  Pr5 Pr 0.33332 0.33332 0.00000 1.00000
  Nd1 Nd 0.00000 0.00000 0.00000 1.00000
  Ho1 Ho 0.11070 0.88930 0.33090 1.00000
  Ho2 Ho 0.88930 0.11070 0.66910 1.00000
  Ho3 Ho 0.38957 0.61043 0.16865 1.00000
  Ho4 Ho 0.61043 0.38957 0.83135 1.00000
  Ho5 Ho 0.05657 0.27645 0.16866 1.00000
  Ho6 Ho 0.27645 0.05657 0.83134 1.00000
  Ho7 Ho 0.72355 0.94343 0.16866 1.00000
  Ho8 Ho 0.94343 0.72355 0.83134 1.00000
  Ho9 Ho 0.22271 0.44396 0.66917 1.00000
  Ho10 Ho 0.55604 0.77729 0.66917 1.00000
  Ho11 Ho 0.44396 0.22271 0.33083 1.00000
  Ho12 Ho 0.77729 0.55604 0.33083 1.00000
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