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Pr3Nd2Ho

Alexandria ALEX

Alex-ID: agm017997102 · Space group: C2/c (#15)

Basic Information

Formula
Pr3Nd2Ho
Alex-ID
agm017997102
Elements
3
Sites
12
Space group
C2/c (#15)
Crystal system
monoclinic
Volume
420.43
ų
Cell a
9.7251
Å
Cell b
9.7251
Å
Cell c
6.3651
Å
α angle
89.86
°
β angle
90.14
°
γ angle
135.70
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pr3Nd2Ho
Pr
6.00 · 50.0%
Nd
4.00 · 33.3%
Ho
2.00 · 16.7%

Energy & Stability

Energy above hull
0.0210
eV/atom
Formation energy
0.0198
eV/atom
Corrected total energy
-56.7127
eV
Raw total energy
-56.7127
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0419
eV
DOS at Fermi level
18.8701
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3_140_spg74

Decomposition

PrNd2 PrNd3Ho4 Pr

Computed at

2025-04-15 08:17:39

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: agm017997102).

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 agm017997102
data_agm017997102
_cell_length_a     9.72508
_cell_length_b     9.72508
_cell_length_c     6.36511
_cell_angle_alpha  89.85540
_cell_angle_beta   90.14460
_cell_angle_gamma  135.70170
_cell_volume       420.42756
_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 0.62616 0.62616 0.25000 1.00000
  Pr2 Pr 0.37384 0.37384 0.75000 1.00000
  Pr3 Pr 0.04072 0.71007 0.41709 1.00000
  Pr4 Pr 0.71007 0.04072 0.08291 1.00000
  Pr5 Pr 0.28993 0.95928 0.91709 1.00000
  Pr6 Pr 0.95928 0.28993 0.58291 1.00000
  Nd1 Nd 0.79152 0.45989 0.91541 1.00000
  Nd2 Nd 0.54011 0.20848 0.41541 1.00000
  Nd3 Nd 0.45989 0.79152 0.58459 1.00000
  Nd4 Nd 0.20848 0.54011 0.08459 1.00000
  Ho1 Ho 0.87683 0.87683 0.75000 1.00000
  Ho2 Ho 0.12317 0.12317 0.25000 1.00000
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