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PmPr2Dy3

Alexandria ALEX

Alex-ID: agm034677825 · Space group: Pnnm (#58)

Basic Information

Formula
PmPr2Dy3
Alex-ID
agm034677825
Elements
3
Sites
12
Space group
Pnnm (#58)
Crystal system
orthorhombic
Volume
400.31
ų
Cell a
5.7093
Å
Cell b
7.0867
Å
Cell c
9.8941
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
PmPr2Dy3
Pm
2.00 · 16.7%
Pr
4.00 · 33.3%
Dy
6.00 · 50.0%

Energy & Stability

Energy above hull
0.0705
eV/atom
Formation energy
0.0658
eV/atom
Corrected total energy
-55.4699
eV
Raw total energy
-55.4699
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0065
eV
DOS at Fermi level
18.9952
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3_378_spg59

Decomposition

PmPr3Dy4 Pm3PrDy4

Computed at

2025-04-14 05:51:56

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: agm034677825).

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 agm034677825
data_agm034677825
_cell_length_a     5.70926
_cell_length_b     7.08670
_cell_length_c     9.89408
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       400.31190
_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
  Pm1 Pm 0.00000 0.00000 0.00000 1.00000
  Pm2 Pm 0.50000 0.50000 0.50000 1.00000
  Pr1 Pr 0.50000 0.74880 0.83322 1.00000
  Pr2 Pr 0.00000 0.75120 0.33322 1.00000
  Pr3 Pr 0.00000 0.24880 0.66678 1.00000
  Pr4 Pr 0.50000 0.25120 0.16678 1.00000
  Dy1 Dy 0.00000 0.50000 0.00000 1.00000
  Dy2 Dy 0.50000 0.00000 0.50000 1.00000
  Dy3 Dy 0.50000 0.25029 0.83310 1.00000
  Dy4 Dy 0.50000 0.74971 0.16690 1.00000
  Dy5 Dy 0.00000 0.24971 0.33310 1.00000
  Dy6 Dy 0.00000 0.75029 0.66690 1.00000
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