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Pr2Dy4ErTm2

Alexandria ALEX

Alex-ID: agm004569657 · Space group: P-1 (#2)

Basic Information

Formula
Pr2Dy4ErTm2
Alex-ID
agm004569657
Elements
4
Sites
9
Space group
P-1 (#2)
Crystal system
triclinic
Volume
287.93
ų
Cell a
6.1677
Å
Cell b
7.9644
Å
Cell c
6.1720
Å
α angle
97.42
°
β angle
99.43
°
γ angle
75.19
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pr2Dy4ErTm2
Pr
2.00 · 22.2%
Dy
4.00 · 44.4%
Er
1.00 · 11.1%
Tm
2.00 · 22.2%

Energy & Stability

Energy above hull
0.0296
eV/atom
Formation energy
0.0244
eV/atom
Corrected total energy
-41.2695
eV
Raw total energy
-41.2695
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
12.6359
Total magnetisation
-0.0001
μB

Additional Information

Prototype ID

AB2C2D4_221_spg2

Decomposition

PrDy5 Pr ErTm2

Computed at

2022-06-19 22:29:04.767096

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: agm004569657).

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 agm004569657
data_agm004569657
_cell_length_a     6.16769
_cell_length_b     7.96437
_cell_length_c     6.17196
_cell_angle_alpha  97.41713
_cell_angle_beta   99.43338
_cell_angle_gamma  75.19036
_cell_volume       287.93173
_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 0.33252 0.66768 0.33102 1.00000
  Pr2 Pr 0.66748 0.33232 0.66898 1.00000
  Dy1 Dy 0.55603 0.77960 0.88992 1.00000
  Dy2 Dy 0.77756 0.88876 0.44647 1.00000
  Dy3 Dy 0.44397 0.22040 0.11008 1.00000
  Dy4 Dy 0.22244 0.11124 0.55353 1.00000
  Er1 Er 0.00000 0.00000 0.00000 1.00000
  Tm1 Tm 0.89171 0.44412 0.22328 1.00000
  Tm2 Tm 0.10829 0.55588 0.77672 1.00000
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