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Pr2DyErIn4

Alexandria ALEX

Alex-ID: agm014609166 · Space group: P4/mmm (#123)

Alexandria Database API

Basic Information

Formula
Pr2DyErIn4
Alex-ID
agm014609166
Elements
4
Sites
8
Space group
P4/mmm (#123)
Crystal system
tetragonal
Volume
223.75
ų
Cell a
5.4127
Å
Cell b
5.4127
Å
Cell c
7.6370
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pr2DyErIn4
Pr
2.00 · 25.0%
Dy
1.00 · 12.5%
Er
1.00 · 12.5%
In
4.00 · 50.0%

Energy & Stability

Energy above hull
0.0131
eV/atom
Formation energy
-0.4512
eV/atom
Corrected total energy
-33.4223
eV
Raw total energy
-33.4223
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.1143
eV
DOS at Fermi level
3.6580
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D4_1149_spg1

Decomposition

Pr2DyErIn4

Computed at

2025-07-01 21:14:44

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: agm014609166).

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 agm014609166
data_agm014609166
_cell_length_a     5.41275
_cell_length_b     5.41275
_cell_length_c     7.63697
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       223.74700
_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
  Pr2 Pr 0.50000 0.50000 0.50000 1.00000
  Dy1 Dy 0.50000 0.50000 0.00000 1.00000
  Er1 Er 0.00000 0.00000 0.50000 1.00000
  In1 In 0.00000 0.50000 0.74878 1.00000
  In2 In 0.00000 0.50000 0.25122 1.00000
  In3 In 0.50000 0.00000 0.25122 1.00000
  In4 In 0.50000 0.00000 0.74878 1.00000
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