Navigation

HEAS Data Platform · Materials Science Database

Pr3DyNi4

Alexandria ALEX

Alex-ID: agm017640089 · Space group: Pmm2 (#25)

Basic Information

Formula
Pr3DyNi4
Alex-ID
agm017640089
Elements
3
Sites
8
Space group
Pmm2 (#25)
Crystal system
orthorhombic
Volume
174.60
ų
Cell a
3.8103
Å
Cell b
4.3346
Å
Cell c
10.5715
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pr3DyNi4
Pr
3.00 · 37.5%
Dy
1.00 · 12.5%
Ni
4.00 · 50.0%

Energy & Stability

Energy above hull
0.0066
eV/atom
Formation energy
-0.3258
eV/atom
Corrected total energy
-44.6978
eV
Raw total energy
-44.6978
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0624
eV
DOS at Fermi level
5.1755
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB3C4_37_spg47

Decomposition

DyNi PrNi

Computed at

2025-07-01 07:03:48

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: agm017640089).

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 agm017640089
data_agm017640089
_cell_length_a     3.81034
_cell_length_b     4.33464
_cell_length_c     10.57146
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       174.60317
_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 0.86539 1.00000
  Pr2 Pr 0.00000 0.50000 0.14550 1.00000
  Pr3 Pr 0.50000 0.50000 0.63264 1.00000
  Dy1 Dy 0.50000 0.00000 0.36221 1.00000
  Ni1 Ni 0.50000 0.00000 0.07830 1.00000
  Ni2 Ni 0.00000 0.00000 0.56109 1.00000
  Ni3 Ni 0.00000 0.50000 0.42300 1.00000
  Ni4 Ni 0.50000 0.50000 0.93188 1.00000
Get direct link