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Pr3(Nd2Dy)4

Alexandria ALEX

Alex-ID: agm003385404 · Space group: C2/m (#12)

Basic Information

Formula
Pr3(Nd2Dy)4
Alex-ID
agm003385404
Elements
3
Sites
15
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
527.01
ų
Cell a
6.9466
Å
Cell b
9.3728
Å
Cell c
9.3728
Å
α angle
82.17
°
β angle
111.67
°
γ angle
111.67
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pr3(Nd2Dy)4
Pr
3.00 · 20.0%
Nd
8.00 · 53.3%
Dy
4.00 · 26.7%

Energy & Stability

Energy above hull
0.3283
eV/atom
Formation energy
0.3257
eV/atom
Corrected total energy
-66.0604
eV
Raw total energy
-66.0604
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
23.4430
Total magnetisation
-0.0001
μB

Additional Information

Prototype ID

A3B4C8_70_spg12

Decomposition

PrNd2 PrNd3Dy4 Nd

Computed at

2022-03-13 11:18:41.244262

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: agm003385404).

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 agm003385404
data_agm003385404
_cell_length_a     6.94658
_cell_length_b     9.37280
_cell_length_c     9.37280
_cell_angle_alpha  82.16899
_cell_angle_beta   111.67443
_cell_angle_gamma  111.67443
_cell_volume       527.01058
_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 0.50000 0.00000 1.00000
  Pr2 Pr 0.50000 0.00000 0.50000 1.00000
  Pr3 Pr 0.50000 0.50000 0.50000 1.00000
  Nd1 Nd 0.79524 0.29439 0.29439 1.00000
  Nd2 Nd 0.00000 0.70512 0.29488 1.00000
  Nd3 Nd 0.24411 0.24637 0.24637 1.00000
  Nd4 Nd 0.50000 0.75346 0.24654 1.00000
  Nd5 Nd 0.50000 0.24654 0.75346 1.00000
  Nd6 Nd 0.75589 0.75363 0.75363 1.00000
  Nd7 Nd 0.00000 0.29488 0.70512 1.00000
  Nd8 Nd 0.20476 0.70561 0.70561 1.00000
  Dy1 Dy 0.50000 0.00000 0.00000 1.00000
  Dy2 Dy 0.00000 0.50000 0.00000 1.00000
  Dy3 Dy 0.00000 0.00000 0.00000 1.00000
  Dy4 Dy 0.00000 0.00000 0.50000 1.00000
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