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Pr2(DyIn)5

Alexandria ALEX

Alex-ID: agm003374741 · Space group: C2/m (#12)

Basic Information

Formula
Pr2(DyIn)5
Alex-ID
agm003374741
Elements
3
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
350.56
ų
Cell a
5.1169
Å
Cell b
6.5428
Å
Cell c
12.0044
Å
α angle
107.08
°
β angle
90.00
°
γ angle
113.02
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pr2(DyIn)5
Pr
2.00 · 16.7%
Dy
5.00 · 41.7%
In
5.00 · 41.7%

Energy & Stability

Energy above hull
0.1238
eV/atom
Formation energy
-0.2876
eV/atom
Corrected total energy
-49.8865
eV
Raw total energy
-49.8865
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0108
eV
DOS at Fermi level
12.8496
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B5C5_47_spg12

Decomposition

Dy5In3 PrIn

Computed at

2022-02-08 18:45:48.194940

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: agm003374741).

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 agm003374741
data_agm003374741
_cell_length_a     5.11691
_cell_length_b     6.54276
_cell_length_c     12.00442
_cell_angle_alpha  107.07858
_cell_angle_beta   90.00000
_cell_angle_gamma  113.01900
_cell_volume       350.55581
_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 0.07270 0.14541 0.75600 1.00000
  Pr2 Pr 0.92730 0.85459 0.24400 1.00000
  Dy1 Dy 0.50000 0.00000 0.50000 1.00000
  Dy2 Dy 0.65146 0.30292 0.00467 1.00000
  Dy3 Dy 0.63101 0.26203 0.27984 1.00000
  Dy4 Dy 0.36899 0.73797 0.72016 1.00000
  Dy5 Dy 0.34854 0.69708 0.99533 1.00000
  In1 In 0.17112 0.34225 0.46734 1.00000
  In2 In 0.75017 0.50033 0.78454 1.00000
  In3 In 0.24983 0.49967 0.21546 1.00000
  In4 In 0.82888 0.65775 0.53266 1.00000
  In5 In 0.00000 0.00000 0.00000 1.00000
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