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PrDy2Ho4Er

Alexandria ALEX

Alex-ID: agm004867652 · Space group: C2/m (#12)

Basic Information

Formula
PrDy2Ho4Er
Alex-ID
agm004867652
Elements
4
Sites
16
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
504.95
ų
Cell a
12.2832
Å
Cell b
7.0954
Å
Cell c
12.2850
Å
α angle
106.82
°
β angle
146.42
°
γ angle
89.97
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
PrDy2Ho4Er
Pr
2.00 · 12.5%
Dy
4.00 · 25.0%
Ho
8.00 · 50.0%
Er
2.00 · 12.5%

Energy & Stability

Energy above hull
0.0233
eV/atom
Formation energy
0.0193
eV/atom
Corrected total energy
-73.4280
eV
Raw total energy
-73.4280
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0094
eV
DOS at Fermi level
20.7689
Total magnetisation
0.0001
μB

Additional Information

Prototype ID

ABC2D4_446_spg12

Decomposition

Dy5Ho PrHoEr PrDyHo4 HoEr5

Computed at

2023-02-08 01:33:08.429190

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: agm004867652).

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 agm004867652
data_agm004867652
_cell_length_a     12.28315
_cell_length_b     7.09541
_cell_length_c     12.28498
_cell_angle_alpha  106.82401
_cell_angle_beta   146.41957
_cell_angle_gamma  89.96844
_cell_volume       504.95156
_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 0.50000 0.00001 1.00000
  Pr2 Pr 1.00000 0.50000 0.49999 1.00000
  Dy1 Dy 0.50000 0.00000 0.00000 1.00000
  Dy2 Dy 0.50000 0.00000 0.50000 1.00000
  Dy3 Dy 0.00000 0.00000 0.50000 1.00000
  Dy4 Dy 0.50000 0.50000 1.00000 1.00000
  Ho1 Ho 0.25064 0.75090 0.00104 1.00000
  Ho2 Ho 0.74896 0.24917 0.49930 1.00000
  Ho3 Ho 0.25104 0.75082 0.50070 1.00000
  Ho4 Ho 0.74937 0.24910 0.99897 1.00000
  Ho5 Ho 0.74970 0.75039 0.99953 1.00000
  Ho6 Ho 0.74941 0.75043 0.50022 1.00000
  Ho7 Ho 0.25058 0.24958 0.49978 1.00000
  Ho8 Ho 0.25029 0.24961 0.00047 1.00000
  Er1 Er 0.50000 0.50000 0.50000 1.00000
  Er2 Er 0.99999 0.00000 1.00000 1.00000
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