Navigation

HEAS Data Platform · Materials Science Database

Pr3SmDy4

Alexandria ALEX

Alex-ID: agm015473403 · Space group: C2/m (#12)

Alexandria Database API

Basic Information

Formula
Pr3SmDy4
Alex-ID
agm015473403
Elements
3
Sites
8
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
266.45
ų
Cell a
12.1859
Å
Cell b
12.1859
Å
Cell c
6.2891
Å
α angle
75.07
°
β angle
104.93
°
γ angle
162.81
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pr3SmDy4
Pr
3.00 · 37.5%
Sm
1.00 · 12.5%
Dy
4.00 · 50.0%

Energy & Stability

Energy above hull
0.0000
eV/atom
Formation energy
-0.0035
eV/atom
Corrected total energy
-37.5184
eV
Raw total energy
-37.5184
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0130
eV
DOS at Fermi level
8.4989
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB3C4_66_spg6

Decomposition

Pr3SmDy4

Computed at

2025-02-03 01:03:47

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: agm015473403).

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 agm015473403
data_agm015473403
_cell_length_a     12.18587
_cell_length_b     12.18587
_cell_length_c     6.28906
_cell_angle_alpha  75.07430
_cell_angle_beta   104.92570
_cell_angle_gamma  162.81184
_cell_volume       266.44844
_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 0.50000 1.00000
  Pr2 Pr 0.25012 0.74988 0.75009 1.00000
  Pr3 Pr 0.74988 0.25012 0.24991 1.00000
  Sm1 Sm 0.50000 0.50000 0.00000 1.00000
  Dy1 Dy 0.62465 0.37535 0.78898 1.00000
  Dy2 Dy 0.37535 0.62465 0.21102 1.00000
  Dy3 Dy 0.87553 0.12447 0.71190 1.00000
  Dy4 Dy 0.12447 0.87553 0.28810 1.00000
Get direct link