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Pm2Pr3Dy2

Alexandria ALEX

Alex-ID: agm010054531 · Space group: C2/m (#12)

Basic Information

Formula
Pm2Pr3Dy2
Alex-ID
agm010054531
Elements
3
Sites
7
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
239.98
ų
Cell a
8.1561
Å
Cell b
8.1561
Å
Cell c
8.9299
Å
α angle
68.70
°
β angle
68.70
°
γ angle
25.81
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pm2Pr3Dy2
Pm
2.00 · 28.6%
Pr
3.00 · 42.9%
Dy
2.00 · 28.6%

Energy & Stability

Energy above hull
0.0219
eV/atom
Formation energy
0.0178
eV/atom
Corrected total energy
-32.9358
eV
Raw total energy
-32.9358
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
11.0644
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B2C3_525_spg2

Decomposition

Pm3PrDy4 Pm2Pr Pr

Computed at

2024-05-10 12:57:29.335967

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: agm010054531).

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 agm010054531
data_agm010054531
_cell_length_a     8.15605
_cell_length_b     8.15605
_cell_length_c     8.92986
_cell_angle_alpha  68.70491
_cell_angle_beta   68.70491
_cell_angle_gamma  25.80646
_cell_volume       239.97950
_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 0.57425 0.57425 0.78231 1.00000
  Pm2 Pm 0.42575 0.42575 0.21769 1.00000
  Pr1 Pr 0.00000 0.00000 0.50000 1.00000
  Pr2 Pr 0.14253 0.14253 0.07303 1.00000
  Pr3 Pr 0.85747 0.85747 0.92697 1.00000
  Dy1 Dy 0.28471 0.28471 0.64059 1.00000
  Dy2 Dy 0.71529 0.71529 0.35941 1.00000
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