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PmPr2DyIn4

Alexandria ALEX

Alex-ID: agm017605863 · Space group: P4/mmm (#123)

Basic Information

Formula
PmPr2DyIn4
Alex-ID
agm017605863
Elements
4
Sites
8
Space group
P4/mmm (#123)
Crystal system
tetragonal
Volume
228.91
ų
Cell a
5.4478
Å
Cell b
5.4478
Å
Cell c
7.7130
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
PmPr2DyIn4
Pm
1.00 · 12.5%
Pr
2.00 · 25.0%
Dy
1.00 · 12.5%
In
4.00 · 50.0%

Energy & Stability

Energy above hull
0.0064
eV/atom
Formation energy
-0.4682
eV/atom
Corrected total energy
-33.7460
eV
Raw total energy
-33.7460
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.1164
eV
DOS at Fermi level
3.5821
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D4_1149_spg1

Decomposition

PmPrIn2 PrDyIn2

Computed at

2025-02-27 09:12:11

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: agm017605863).

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 agm017605863
data_agm017605863
_cell_length_a     5.44777
_cell_length_b     5.44777
_cell_length_c     7.71299
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       228.90757
_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
  Pm1 Pm 0.00000 0.00000 0.00000 1.00000
  Pr1 Pr 0.50000 0.50000 0.00000 1.00000
  Pr2 Pr 0.00000 0.00000 0.50000 1.00000
  Dy1 Dy 0.50000 0.50000 0.50000 1.00000
  In1 In 0.50000 0.00000 0.74572 1.00000
  In2 In 0.50000 0.00000 0.25428 1.00000
  In3 In 0.00000 0.50000 0.25428 1.00000
  In4 In 0.00000 0.50000 0.74572 1.00000
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