Navigation

HEAS Data Platform · Materials Science Database

Pr3(NdDy4)2

Alexandria ALEX

Alex-ID: agm005609242 · Space group: P-1 (#2)

Basic Information

Formula
Pr3(NdDy4)2
Alex-ID
agm005609242
Elements
3
Sites
13
Space group
P-1 (#2)
Crystal system
triclinic
Volume
429.89
ų
Cell a
6.2510
Å
Cell b
6.2388
Å
Cell c
11.3801
Å
α angle
79.39
°
β angle
90.12
°
γ angle
99.63
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pr3(NdDy4)2
Pr
3.00 · 23.1%
Nd
2.00 · 15.4%
Dy
8.00 · 61.5%

Energy & Stability

Energy above hull
0.0256
eV/atom
Formation energy
0.0217
eV/atom
Corrected total energy
-60.4442
eV
Raw total energy
-60.4442
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
18.7185
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B3C8_364_spg2

Decomposition

Pr3NdDy4 PrNd3Dy4 PrDy5

Computed at

2023-06-16 06:06:58.243911

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: agm005609242).

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 agm005609242
data_agm005609242
_cell_length_a     6.25101
_cell_length_b     6.23878
_cell_length_c     11.38008
_cell_angle_alpha  79.38948
_cell_angle_beta   90.12054
_cell_angle_gamma  99.62519
_cell_volume       429.89059
_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 0.00000 1.00000
  Pr2 Pr 0.53795 0.23097 0.07858 1.00000
  Pr3 Pr 0.46205 0.76903 0.92142 1.00000
  Nd1 Nd 0.76899 0.61562 0.53802 1.00000
  Nd2 Nd 0.23101 0.38438 0.46198 1.00000
  Dy1 Dy 0.07497 0.46299 0.15608 1.00000
  Dy2 Dy 0.92503 0.53701 0.84392 1.00000
  Dy3 Dy 0.15298 0.92380 0.30913 1.00000
  Dy4 Dy 0.84702 0.07620 0.69087 1.00000
  Dy5 Dy 0.30741 0.84667 0.61469 1.00000
  Dy6 Dy 0.38599 0.30782 0.76694 1.00000
  Dy7 Dy 0.61401 0.69218 0.23306 1.00000
  Dy8 Dy 0.69259 0.15333 0.38531 1.00000
Get direct link