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Pr(NdHo)4

Alexandria ALEX

Alex-ID: agm034360110 · Space group: C2/m (#12)

Basic Information

Formula
Pr(NdHo)4
Alex-ID
agm034360110
Elements
3
Sites
9
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
300.93
ų
Cell a
9.6320
Å
Cell b
9.6320
Å
Cell c
9.6832
Å
α angle
64.82
°
β angle
115.18
°
γ angle
158.18
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pr(NdHo)4
Pr
1.00 · 11.1%
Nd
4.00 · 44.4%
Ho
4.00 · 44.4%

Energy & Stability

Energy above hull
0.0046
eV/atom
Formation energy
0.0015
eV/atom
Corrected total energy
-42.1737
eV
Raw total energy
-42.1737
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
10.9592
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB4C4_435_spg12

Decomposition

PrNd3Ho4 Nd

Computed at

2025-02-22 02:35:14

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: agm034360110).

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 agm034360110
data_agm034360110
_cell_length_a     9.63199
_cell_length_b     9.63199
_cell_length_c     9.68317
_cell_angle_alpha  64.82192
_cell_angle_beta   115.17808
_cell_angle_gamma  158.18087
_cell_volume       300.93281
_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 0.00000 0.00000 0.00000 1.00000
  Nd1 Nd 0.33347 0.66653 0.99676 1.00000
  Nd2 Nd 0.66653 0.33347 0.00324 1.00000
  Nd3 Nd 0.85257 0.14743 0.33647 1.00000
  Nd4 Nd 0.14743 0.85257 0.66353 1.00000
  Ho1 Ho 0.81496 0.18504 0.66285 1.00000
  Ho2 Ho 0.18504 0.81496 0.33715 1.00000
  Ho3 Ho 0.51955 0.48045 0.33381 1.00000
  Ho4 Ho 0.48045 0.51955 0.66619 1.00000
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