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PrDy2Er3

Alexandria ALEX

Alex-ID: agm017703139 · Space group: C2/m (#12)

Basic Information

Formula
PrDy2Er3
Alex-ID
agm017703139
Elements
3
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
380.21
ų
Cell a
9.4016
Å
Cell b
9.4016
Å
Cell c
10.0547
Å
α angle
57.67
°
β angle
122.33
°
γ angle
149.06
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
PrDy2Er3
Pr
2.00 · 16.7%
Dy
4.00 · 33.3%
Er
6.00 · 50.0%

Energy & Stability

Energy above hull
0.0285
eV/atom
Formation energy
0.0240
eV/atom
Corrected total energy
-55.0715
eV
Raw total energy
-55.0715
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0054
eV
DOS at Fermi level
15.6047
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3_4827_spg2

Decomposition

PrDyEr4 PrDy5

Computed at

2025-04-14 06:06:01

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: agm017703139).

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 agm017703139
data_agm017703139
_cell_length_a     9.40164
_cell_length_b     9.40164
_cell_length_c     10.05467
_cell_angle_alpha  57.67413
_cell_angle_beta   122.32587
_cell_angle_gamma  149.05518
_cell_volume       380.20505
_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 0.41642 0.58358 0.54212 1.00000
  Pr2 Pr 0.58358 0.41642 0.45788 1.00000
  Dy1 Dy 0.91677 0.08323 0.79459 1.00000
  Dy2 Dy 0.08323 0.91677 0.20541 1.00000
  Dy3 Dy 0.75049 0.24951 0.87621 1.00000
  Dy4 Dy 0.24951 0.75049 0.12379 1.00000
  Er1 Er 0.08500 0.91500 0.71230 1.00000
  Er2 Er 0.91500 0.08500 0.28770 1.00000
  Er3 Er 0.58360 0.41640 0.95923 1.00000
  Er4 Er 0.41640 0.58360 0.04077 1.00000
  Er5 Er 0.74865 0.25135 0.37254 1.00000
  Er6 Er 0.25135 0.74865 0.62746 1.00000
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