Navigation

HEAS Data Platform · Materials Science Database

Pr(Dy2In)2

Alexandria ALEX

Alex-ID: agm003445367 · Space group: I4/mmm (#139)

Alexandria Database API

Basic Information

Formula
Pr(Dy2In)2
Alex-ID
agm003445367
Elements
3
Sites
7
Space group
I4/mmm (#139)
Crystal system
tetragonal
Volume
218.58
ų
Cell a
5.8113
Å
Cell b
5.8113
Å
Cell c
7.6665
Å
α angle
112.27
°
β angle
112.27
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pr(Dy2In)2
Pr
1.00 · 14.3%
Dy
4.00 · 57.1%
In
2.00 · 28.6%

Energy & Stability

Energy above hull
0.4731
eV/atom
Formation energy
0.1747
eV/atom
Corrected total energy
-27.5152
eV
Raw total energy
-27.5152
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0002
eV
DOS at Fermi level
9.9999
Total magnetisation
0.0035
μB

Additional Information

Prototype ID

AB2C4_929_spg139

Decomposition

Dy2In PrDy5 Pr3In

Computed at

2022-02-17 18:39:43.034270

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: agm003445367).

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 agm003445367
data_agm003445367
_cell_length_a     5.81134
_cell_length_b     5.81134
_cell_length_c     7.66651
_cell_angle_alpha  112.27227
_cell_angle_beta   112.27227
_cell_angle_gamma  90.00000
_cell_volume       218.57783
_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
  Dy1 Dy 0.75000 0.25000 0.50000 1.00000
  Dy2 Dy 0.25000 0.75000 0.50000 1.00000
  Dy3 Dy 0.50000 0.00000 0.00000 1.00000
  Dy4 Dy 0.00000 0.50000 0.00000 1.00000
  In1 In 0.62457 0.62457 0.24914 1.00000
  In2 In 0.37543 0.37543 0.75086 1.00000
Get direct link