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Pr6Dy2ErTm

Alexandria ALEX

Alex-ID: agm004983370 · Space group: C2/c (#15)

Basic Information

Formula
Pr6Dy2ErTm
Alex-ID
agm004983370
Elements
4
Sites
20
Space group
C2/c (#15)
Crystal system
monoclinic
Volume
687.66
ų
Cell a
9.6648
Å
Cell b
9.0068
Å
Cell c
9.0068
Å
α angle
117.79
°
β angle
93.86
°
γ angle
93.86
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pr6Dy2ErTm
Pr
12.00 · 60.0%
Dy
4.00 · 20.0%
Er
2.00 · 10.0%
Tm
2.00 · 10.0%

Energy & Stability

Energy above hull
0.1219
eV/atom
Formation energy
0.1192
eV/atom
Corrected total energy
-91.5066
eV
Raw total energy
-91.5066
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0300
eV
DOS at Fermi level
28.7053
Total magnetisation
0.0010
μB

Additional Information

Prototype ID

ABC2D6_695_spg15

Decomposition

PrDy5 Er2Tm Pr ErTm2

Computed at

2023-03-26 15:56:35.267903

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: agm004983370).

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 agm004983370
data_agm004983370
_cell_length_a     9.66477
_cell_length_b     9.00678
_cell_length_c     9.00678
_cell_angle_alpha  117.79191
_cell_angle_beta   93.86392
_cell_angle_gamma  93.86392
_cell_volume       687.66060
_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 0.05373 0.11671 0.76501 1.00000
  Pr2 Pr 0.44627 0.23499 0.88329 1.00000
  Pr3 Pr 0.94627 0.88329 0.23499 1.00000
  Pr4 Pr 0.55373 0.76501 0.11671 1.00000
  Pr5 Pr 0.30960 0.99418 0.43541 1.00000
  Pr6 Pr 0.19040 0.56459 0.00582 1.00000
  Pr7 Pr 0.69040 0.00582 0.56459 1.00000
  Pr8 Pr 0.80960 0.43541 0.99418 1.00000
  Pr9 Pr 0.11674 0.70771 0.49001 1.00000
  Pr10 Pr 0.38326 0.50999 0.29229 1.00000
  Pr11 Pr 0.88326 0.29229 0.50999 1.00000
  Pr12 Pr 0.61674 0.49001 0.70771 1.00000
  Dy1 Dy 0.45372 0.79949 0.70341 1.00000
  Dy2 Dy 0.04628 0.29659 0.20051 1.00000
  Dy3 Dy 0.54628 0.20051 0.29659 1.00000
  Dy4 Dy 0.95372 0.70341 0.79949 1.00000
  Er1 Er 0.25000 0.97254 0.02746 1.00000
  Er2 Er 0.75000 0.02746 0.97254 1.00000
  Tm1 Tm 0.25000 0.41260 0.58740 1.00000
  Tm2 Tm 0.75000 0.58740 0.41260 1.00000
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