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PrNd3Ho4

Alexandria ALEX

Alex-ID: agm006007271 · Space group: Immm (#71)

Alexandria Database API

Basic Information

Formula
PrNd3Ho4
Alex-ID
agm006007271
Elements
3
Sites
8
Space group
Immm (#71)
Crystal system
orthorhombic
Volume
267.95
ų
Cell a
3.4629
Å
Cell b
8.9959
Å
Cell c
8.9959
Å
α angle
81.29
°
β angle
78.90
°
γ angle
78.90
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
PrNd3Ho4
Pr
1.00 · 12.5%
Nd
3.00 · 37.5%
Ho
4.00 · 50.0%

Energy & Stability

Energy above hull
0.1413
eV/atom
Formation energy
0.1378
eV/atom
Corrected total energy
-36.3125
eV
Raw total energy
-36.3125
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0103
eV
DOS at Fermi level
13.0403
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB3C4_380_spg71

Decomposition

PrNd3Ho4

Computed at

2023-10-03 18:46:49.586349

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: agm006007271).

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 agm006007271
data_agm006007271
_cell_length_a     3.46294
_cell_length_b     8.99585
_cell_length_c     8.99585
_cell_angle_alpha  81.29324
_cell_angle_beta   78.90282
_cell_angle_gamma  78.90282
_cell_volume       267.94912
_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 0.00000 0.00000 1.00000
  Nd1 Nd 0.75839 0.24161 0.24161 1.00000
  Nd2 Nd 0.24160 0.75839 0.75839 1.00000
  Nd3 Nd 0.00000 0.50000 0.50000 1.00000
  Ho1 Ho 0.63512 0.11453 0.61523 1.00000
  Ho2 Ho 0.36488 0.88547 0.38477 1.00000
  Ho3 Ho 0.36488 0.38477 0.88547 1.00000
  Ho4 Ho 0.63512 0.61523 0.11453 1.00000
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