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Pr3(DyEr)2

Alexandria ALEX

Alex-ID: agm009579331 · Space group: C2/m (#12)

Basic Information

Formula
Pr3(DyEr)2
Alex-ID
agm009579331
Elements
3
Sites
7
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
231.77
ų
Cell a
6.2409
Å
Cell b
6.2409
Å
Cell c
10.7892
Å
α angle
84.53
°
β angle
95.47
°
γ angle
146.34
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pr3(DyEr)2
Pr
3.00 · 42.9%
Dy
2.00 · 28.6%
Er
2.00 · 28.6%

Energy & Stability

Energy above hull
0.0269
eV/atom
Formation energy
0.0240
eV/atom
Corrected total energy
-32.5171
eV
Raw total energy
-32.5171
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
9.2942
Total magnetisation
0.0001
μB

Additional Information

Prototype ID

A2B2C3_206_spg12

Decomposition

PrDyEr4 PrDy5 Pr

Computed at

2025-05-27 06:32:37

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: agm009579331).

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 agm009579331
data_agm009579331
_cell_length_a     6.24086
_cell_length_b     6.24086
_cell_length_c     10.78922
_cell_angle_alpha  84.53356
_cell_angle_beta   95.46644
_cell_angle_gamma  146.33837
_cell_volume       231.76740
_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 0.00000 0.00000 0.50000 1.00000
  Pr2 Pr 0.14196 0.85804 0.07315 1.00000
  Pr3 Pr 0.85804 0.14196 0.92685 1.00000
  Dy1 Dy 0.42623 0.57377 0.21711 1.00000
  Dy2 Dy 0.57377 0.42623 0.78289 1.00000
  Er1 Er 0.71437 0.28563 0.36055 1.00000
  Er2 Er 0.28563 0.71437 0.63945 1.00000
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