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Pr6Dy3Mg

Alexandria ALEX

Alex-ID: agm005991852 · Space group: Pnnm (#58)

Alexandria Database API

Basic Information

Formula
Pr6Dy3Mg
Alex-ID
agm005991852
Elements
3
Sites
20
Space group
Pnnm (#58)
Crystal system
orthorhombic
Volume
702.36
ų
Cell a
3.6177
Å
Cell b
8.9778
Å
Cell c
22.8323
Å
α angle
90.00
°
β angle
108.72
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pr6Dy3Mg
Pr
12.00 · 60.0%
Dy
6.00 · 30.0%
Mg
2.00 · 10.0%

Energy & Stability

Energy above hull
0.2147
eV/atom
Formation energy
0.1916
eV/atom
Corrected total energy
-84.3879
eV
Raw total energy
-84.3879
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
26.6924
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB3C6_1130_spg58

Decomposition

PrDy5 Pr PrMg

Computed at

2023-09-17 17:02:24

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: agm005991852).

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 agm005991852
data_agm005991852
_cell_length_a     3.61768
_cell_length_b     8.97782
_cell_length_c     22.83233
_cell_angle_alpha  90.00000
_cell_angle_beta   108.71523
_cell_angle_gamma  90.00000
_cell_volume       702.35861
_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 0.24976 0.84145 0.87464 1.00000
  Pr2 Pr 0.18154 0.70582 0.59108 1.00000
  Pr3 Pr 0.29994 0.50329 0.14922 1.00000
  Pr4 Pr 0.70006 0.49671 0.85078 1.00000
  Pr5 Pr 0.81846 0.29418 0.40892 1.00000
  Pr6 Pr 0.75024 0.15855 0.12536 1.00000
  Pr7 Pr 0.74976 0.65855 0.37464 1.00000
  Pr8 Pr 0.68154 0.79418 0.09108 1.00000
  Pr9 Pr 0.79994 0.99671 0.64922 1.00000
  Pr10 Pr 0.20006 0.00329 0.35078 1.00000
  Pr11 Pr 0.31846 0.20582 0.90892 1.00000
  Pr12 Pr 0.25024 0.34145 0.62536 1.00000
  Dy1 Dy 0.55001 0.13503 0.77558 1.00000
  Dy2 Dy 0.50000 0.50000 0.00000 1.00000
  Dy3 Dy 0.44999 0.86497 0.22442 1.00000
  Dy4 Dy 0.05001 0.36497 0.27558 1.00000
  Dy5 Dy 0.00000 0.00000 0.50000 1.00000
  Dy6 Dy 0.94999 0.63503 0.72442 1.00000
  Mg1 Mg 0.50000 0.50000 0.50000 1.00000
  Mg2 Mg 0.00000 0.00000 0.00000 1.00000
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