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Pr2Dy6Mg

Alexandria ALEX

Alex-ID: agm005681729 · Space group: C2/c (#15)

Basic Information

Formula
Pr2Dy6Mg
Alex-ID
agm005681729
Elements
3
Sites
18
Space group
C2/c (#15)
Crystal system
monoclinic
Volume
573.88
ų
Cell a
6.5323
Å
Cell b
14.5433
Å
Cell c
6.5323
Å
α angle
74.53
°
β angle
90.94
°
γ angle
74.53
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pr2Dy6Mg
Pr
4.00 · 22.2%
Dy
12.00 · 66.7%
Mg
2.00 · 11.1%

Energy & Stability

Energy above hull
0.1063
eV/atom
Formation energy
0.0798
eV/atom
Corrected total energy
-76.1339
eV
Raw total energy
-76.1339
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0223
eV
DOS at Fermi level
25.8265
Total magnetisation
-0.0001
μB

Additional Information

Prototype ID

AB2C6_1974_spg15

Decomposition

Pr2DyMg3 PrDy5 PrMg

Computed at

2023-07-08 17:19:54.671711

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: agm005681729).

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 agm005681729
data_agm005681729
_cell_length_a     6.53230
_cell_length_b     14.54331
_cell_length_c     6.53230
_cell_angle_alpha  74.53424
_cell_angle_beta   90.94135
_cell_angle_gamma  74.53423
_cell_volume       573.88195
_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 0.26593 0.69338 0.43834 1.00000
  Pr2 Pr 0.56166 0.80662 0.73407 1.00000
  Pr3 Pr 0.73407 0.30662 0.56166 1.00000
  Pr4 Pr 0.43834 0.19338 0.26593 1.00000
  Dy1 Dy 0.21256 0.45957 0.36928 1.00000
  Dy2 Dy 0.63072 0.04043 0.78744 1.00000
  Dy3 Dy 0.78744 0.54043 0.63072 1.00000
  Dy4 Dy 0.36928 0.95957 0.21256 1.00000
  Dy5 Dy 0.11156 0.07400 0.59211 1.00000
  Dy6 Dy 0.40789 0.42600 0.88844 1.00000
  Dy7 Dy 0.88844 0.92600 0.40789 1.00000
  Dy8 Dy 0.59211 0.57400 0.11156 1.00000
  Dy9 Dy 0.07466 0.85979 0.94636 1.00000
  Dy10 Dy 0.05364 0.64021 0.92534 1.00000
  Dy11 Dy 0.92534 0.14021 0.05364 1.00000
  Dy12 Dy 0.94636 0.35979 0.07466 1.00000
  Mg1 Mg 0.74187 0.75000 0.25813 1.00000
  Mg2 Mg 0.25813 0.25000 0.74187 1.00000
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