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Pr4Nd3Ho5

Alexandria ALEX

Alex-ID: agm005697555 · Space group: P-1 (#2)

Basic Information

Formula
Pr4Nd3Ho5
Alex-ID
agm005697555
Elements
3
Sites
12
Space group
P-1 (#2)
Crystal system
triclinic
Volume
404.70
ų
Cell a
7.2466
Å
Cell b
11.4743
Å
Cell c
13.0816
Å
α angle
151.28
°
β angle
56.32
°
γ angle
129.25
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pr4Nd3Ho5
Pr
4.00 · 33.3%
Nd
3.00 · 25.0%
Ho
5.00 · 41.7%

Energy & Stability

Energy above hull
0.0226
eV/atom
Formation energy
0.0198
eV/atom
Corrected total energy
-56.1077
eV
Raw total energy
-56.1077
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0288
eV
DOS at Fermi level
16.1555
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A3B4C5_119_spg2

Decomposition

PrNd3Ho4 Pr(NdHo3)2 Pr

Computed at

2023-06-29 13:10:36.746205

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: agm005697555).

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 agm005697555
data_agm005697555
_cell_length_a     7.24657
_cell_length_b     11.47428
_cell_length_c     13.08159
_cell_angle_alpha  151.28448
_cell_angle_beta   56.32282
_cell_angle_gamma  129.25007
_cell_volume       404.70368
_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 0.91715 0.83737 0.66868 1.00000
  Pr2 Pr 0.82924 0.66050 0.83128 1.00000
  Pr3 Pr 0.17076 0.33950 0.16872 1.00000
  Pr4 Pr 0.08285 0.16263 0.33132 1.00000
  Nd1 Nd 0.57940 0.16246 0.33119 1.00000
  Nd2 Nd 0.00000 0.00000 0.50000 1.00000
  Nd3 Nd 0.42060 0.83754 0.66881 1.00000
  Ho1 Ho 0.32981 0.66470 0.83486 1.00000
  Ho2 Ho 0.50000 0.00000 0.50000 1.00000
  Ho3 Ho 0.75174 0.49983 0.99986 1.00000
  Ho4 Ho 0.24826 0.50017 0.00014 1.00000
  Ho5 Ho 0.67019 0.33530 0.16514 1.00000
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