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PrDy3Mg4

Alexandria ALEX

Alex-ID: agm048938089 · Space group: P4/mmm (#123)

Alexandria Database API

Basic Information

Formula
PrDy3Mg4
Alex-ID
agm048938089
Elements
3
Sites
8
Space group
P4/mmm (#123)
Crystal system
tetragonal
Volume
222.70
ų
Cell a
3.8039
Å
Cell b
3.8039
Å
Cell c
15.3913
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
PrDy3Mg4
Pr
1.00 · 12.5%
Dy
3.00 · 37.5%
Mg
4.00 · 50.0%

Energy & Stability

Energy above hull
0.0072
eV/atom
Formation energy
-0.0851
eV/atom
Corrected total energy
-25.6542
eV
Raw total energy
-25.6542
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0104
eV
DOS at Fermi level
10.1837
Total magnetisation
0.0003
μB

Additional Information

Prototype ID

AB3C4_1146_spg123

Decomposition

PrDyMg2 PrMg3 Dy2Mg

Computed at

2024-11-07 22:04:32.305778

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: agm048938089).

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 agm048938089
data_agm048938089
_cell_length_a     3.80386
_cell_length_b     3.80386
_cell_length_c     15.39132
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       222.70283
_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 0.50000 0.50000 0.00000 1.00000
  Dy1 Dy 0.50000 0.50000 0.25615 1.00000
  Dy2 Dy 0.50000 0.50000 0.50000 1.00000
  Dy3 Dy 0.50000 0.50000 0.74385 1.00000
  Mg1 Mg 0.00000 0.00000 0.86622 1.00000
  Mg2 Mg 0.00000 0.00000 0.13378 1.00000
  Mg3 Mg 0.00000 0.00000 0.37790 1.00000
  Mg4 Mg 0.00000 0.00000 0.62210 1.00000
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