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Pr2Nd2DyRh2

Alexandria ALEX

Alex-ID: agm017331600 · Space group: C2/m (#12)

Basic Information

Formula
Pr2Nd2DyRh2
Alex-ID
agm017331600
Elements
4
Sites
7
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
198.84
ų
Cell a
6.4470
Å
Cell b
6.4470
Å
Cell c
8.7810
Å
α angle
71.86
°
β angle
108.14
°
γ angle
144.80
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pr2Nd2DyRh2
Pr
2.00 · 28.6%
Nd
2.00 · 28.6%
Dy
1.00 · 14.3%
Rh
2.00 · 28.6%

Energy & Stability

Energy above hull
0.0313
eV/atom
Formation energy
-0.4681
eV/atom
Corrected total energy
-41.6962
eV
Raw total energy
-41.6962
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
7.6465
Total magnetisation
-0.0007
μB

Additional Information

Prototype ID

AB2C2D2_15_spg12

Decomposition

PrNd2Rh Pr3Rh Nd5Rh2 Dy5Rh3

Computed at

2025-04-19 03:55:34

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: agm017331600).

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 agm017331600
data_agm017331600
_cell_length_a     6.44704
_cell_length_b     6.44704
_cell_length_c     8.78097
_cell_angle_alpha  71.86127
_cell_angle_beta   108.13873
_cell_angle_gamma  144.80207
_cell_volume       198.83606
_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 0.87877 0.12123 0.07700 1.00000
  Pr2 Pr 0.12123 0.87877 0.92300 1.00000
  Nd1 Nd 0.66724 0.33276 0.30983 1.00000
  Nd2 Nd 0.33276 0.66724 0.69017 1.00000
  Dy1 Dy 0.00000 0.00000 0.50000 1.00000
  Rh1 Rh 0.34091 0.65909 0.31797 1.00000
  Rh2 Rh 0.65909 0.34091 0.68203 1.00000
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