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Pr2Nd4DyHo

Alexandria ALEX

Alex-ID: agm004866441 · Space group: P4/mmm (#123)

Alexandria Database API

Basic Information

Formula
Pr2Nd4DyHo
Alex-ID
agm004866441
Elements
4
Sites
8
Space group
P4/mmm (#123)
Crystal system
tetragonal
Volume
275.53
ų
Cell a
5.1823
Å
Cell b
5.1588
Å
Cell c
11.5356
Å
α angle
63.31
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pr2Nd4DyHo
Pr
2.00 · 25.0%
Nd
4.00 · 50.0%
Dy
1.00 · 12.5%
Ho
1.00 · 12.5%

Energy & Stability

Energy above hull
0.0204
eV/atom
Formation energy
0.0183
eV/atom
Corrected total energy
-37.6933
eV
Raw total energy
-37.6933
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0013
eV
DOS at Fermi level
11.8642
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D4_443_spg123

Decomposition

PrNd2 PrNd3Ho4 PrNd3Dy4 Pr

Computed at

2022-07-19 11:32:04.438746

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: agm004866441).

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 agm004866441
data_agm004866441
_cell_length_a     5.18228
_cell_length_b     5.15880
_cell_length_c     11.53563
_cell_angle_alpha  63.30554
_cell_angle_beta   89.99968
_cell_angle_gamma  89.99973
_cell_volume       275.52732
_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 1.00000 1.00000
  Pr2 Pr 0.50000 0.00000 0.50000 1.00000
  Nd1 Nd 0.00000 0.75042 0.74980 1.00000
  Nd2 Nd 1.00000 0.24959 0.25019 1.00000
  Nd3 Nd 0.50000 0.75099 0.24917 1.00000
  Nd4 Nd 0.50000 0.24901 0.75083 1.00000
  Dy1 Dy 0.00000 0.49999 0.50000 1.00000
  Ho1 Ho 0.50000 0.50000 1.00000 1.00000
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