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Pr3DyMg

Alexandria ALEX

Alex-ID: agm005756894 · Space group: C2/m (#12)

Basic Information

Formula
Pr3DyMg
Alex-ID
agm005756894
Elements
3
Sites
10
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
336.62
ų
Cell a
3.5726
Å
Cell b
8.6284
Å
Cell c
11.6262
Å
α angle
107.87
°
β angle
98.84
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pr3DyMg
Pr
6.00 · 60.0%
Dy
2.00 · 20.0%
Mg
2.00 · 20.0%

Energy & Stability

Energy above hull
0.1120
eV/atom
Formation energy
0.0673
eV/atom
Corrected total energy
-40.4276
eV
Raw total energy
-40.4276
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0051
eV
DOS at Fermi level
14.5234
Total magnetisation
0.0001
μB

Additional Information

Prototype ID

ABC3_6477_spg12

Decomposition

PrDy5 Pr PrMg

Computed at

2023-07-04 17:00:42.158947

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: agm005756894).

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 agm005756894
data_agm005756894
_cell_length_a     3.57261
_cell_length_b     8.62836
_cell_length_c     11.62618
_cell_angle_alpha  107.87098
_cell_angle_beta   98.83823
_cell_angle_gamma  89.99999
_cell_volume       336.61936
_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 0.01731 0.22469 0.03461 1.00000
  Pr2 Pr 0.98269 0.77531 0.96539 1.00000
  Pr3 Pr 0.37835 0.96667 0.75669 1.00000
  Pr4 Pr 0.62165 0.03333 0.24331 1.00000
  Pr5 Pr 0.17576 0.44284 0.35151 1.00000
  Pr6 Pr 0.82424 0.55716 0.64849 1.00000
  Dy1 Dy 0.73534 0.82028 0.47068 1.00000
  Dy2 Dy 0.26466 0.17972 0.52932 1.00000
  Mg1 Mg 0.57585 0.59855 0.15170 1.00000
  Mg2 Mg 0.42415 0.40145 0.84830 1.00000
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