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Pr5Dy5Mg2

Alexandria ALEX

Alex-ID: agm005652873 · Space group: C2/m (#12)

Basic Information

Formula
Pr5Dy5Mg2
Alex-ID
agm005652873
Elements
3
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
386.19
ų
Cell a
5.1030
Å
Cell b
10.5264
Å
Cell c
8.0695
Å
α angle
72.08
°
β angle
71.57
°
γ angle
75.97
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pr5Dy5Mg2
Pr
5.00 · 41.7%
Dy
5.00 · 41.7%
Mg
2.00 · 16.7%

Energy & Stability

Energy above hull
0.0533
eV/atom
Formation energy
0.0151
eV/atom
Corrected total energy
-49.9464
eV
Raw total energy
-49.9464
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0111
eV
DOS at Fermi level
15.6154
Total magnetisation
-0.0002
μB

Additional Information

Prototype ID

A2B5C5_18_spg12

Decomposition

PrDy5 Pr PrMg

Computed at

2023-06-19 02:58:20.027581

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: agm005652873).

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 agm005652873
data_agm005652873
_cell_length_a     5.10297
_cell_length_b     10.52636
_cell_length_c     8.06952
_cell_angle_alpha  72.08117
_cell_angle_beta   71.56745
_cell_angle_gamma  75.97235
_cell_volume       386.18661
_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 0.92003 0.74424 0.41570 1.00000
  Pr2 Pr 0.25148 0.74039 0.75665 1.00000
  Pr3 Pr 0.74852 0.25961 0.24335 1.00000
  Pr4 Pr 0.07997 0.25576 0.58430 1.00000
  Pr5 Pr 0.00000 0.00000 0.00000 1.00000
  Dy1 Dy 0.50000 0.50000 0.50000 1.00000
  Dy2 Dy 0.41381 0.25984 0.91254 1.00000
  Dy3 Dy 0.33327 0.99825 0.33521 1.00000
  Dy4 Dy 0.66673 0.00175 0.66479 1.00000
  Dy5 Dy 0.58619 0.74016 0.08746 1.00000
  Mg1 Mg 0.83277 0.49874 0.83573 1.00000
  Mg2 Mg 0.16723 0.50126 0.16427 1.00000
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