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Pm4Pr(DyY)2

Alexandria ALEX

Alex-ID: agm004558652 · Space group: C2/m (#12)

Basic Information

Formula
Pm4Pr(DyY)2
Alex-ID
agm004558652
Elements
4
Sites
9
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
300.68
ų
Cell a
5.1052
Å
Cell b
8.0876
Å
Cell c
8.0848
Å
α angle
107.36
°
β angle
90.00
°
γ angle
108.40
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pm4Pr(DyY)2
Pm
4.00 · 44.4%
Pr
1.00 · 11.1%
Dy
2.00 · 22.2%
Y
2.00 · 22.2%

Energy & Stability

Energy above hull
0.0239
eV/atom
Formation energy
0.0168
eV/atom
Corrected total energy
-45.7688
eV
Raw total energy
-45.7688
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
13.0712
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C2D4_212_spg12

Decomposition

Pm5Y Pm3PrY4 Pm3PrDy4 Pm2Pr

Computed at

2022-06-19 22:28:14.719033

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: agm004558652).

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 agm004558652
data_agm004558652
_cell_length_a     5.10520
_cell_length_b     8.08757
_cell_length_c     8.08481
_cell_angle_alpha  107.35946
_cell_angle_beta   90.00000
_cell_angle_gamma  108.39828
_cell_volume       300.68227
_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 0.77721 0.55442 0.66771 1.00000
  Pm2 Pm 0.22279 0.44558 0.33229 1.00000
  Pm3 Pm 0.55519 0.11039 0.33235 1.00000
  Pm4 Pm 0.44481 0.88961 0.66765 1.00000
  Pr1 Pr 0.00000 0.00000 0.00000 1.00000
  Dy1 Dy 0.33186 0.66372 0.00034 1.00000
  Dy2 Dy 0.66814 0.33628 0.99966 1.00000
  Y1 Y 0.88838 0.77675 0.33303 1.00000
  Y2 Y 0.11162 0.22325 0.66697 1.00000
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