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Pr4Nd2Dy3

Alexandria ALEX

Alex-ID: agm003333414 · Space group: P3m1 (#156)

Basic Information

Formula
Pr4Nd2Dy3
Alex-ID
agm003333414
Elements
3
Sites
9
Space group
P3m1 (#156)
Crystal system
trigonal
Volume
314.74
ų
Cell a
3.6509
Å
Cell b
3.6509
Å
Cell c
27.2659
Å
α angle
90.00
°
β angle
90.00
°
γ angle
120.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pr4Nd2Dy3
Pr
4.00 · 44.4%
Nd
2.00 · 22.2%
Dy
3.00 · 33.3%

Energy & Stability

Energy above hull
0.0626
eV/atom
Formation energy
0.0596
eV/atom
Corrected total energy
-41.9552
eV
Raw total energy
-41.9552
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
16.9255
Total magnetisation
0.0019
μB

Additional Information

Prototype ID

A2B3C4_294_spg156

Decomposition

Pr3NdDy4 PrNd3Dy4 Pr

Computed at

2022-01-30 01:39:45.160116

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: agm003333414).

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 agm003333414
data_agm003333414
_cell_length_a     3.65093
_cell_length_b     3.65093
_cell_length_c     27.26592
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  119.99999
_cell_volume       314.74361
_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 0.54624 1.00000
  Pr2 Pr 0.66667 0.33333 0.43155 1.00000
  Pr3 Pr 0.66667 0.33333 0.21841 1.00000
  Pr4 Pr 0.00000 0.00000 0.76130 1.00000
  Nd1 Nd 0.66667 0.33333 0.08606 1.00000
  Nd2 Nd 0.66667 0.33333 0.87461 1.00000
  Dy1 Dy 0.00000 0.00000 0.98204 1.00000
  Dy2 Dy 0.00000 0.00000 0.32332 1.00000
  Dy3 Dy 0.66667 0.33333 0.65363 1.00000
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