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Pr2Dy4Er2Tm

Alexandria ALEX

Alex-ID: agm004569656 · Space group: P-1 (#2)

Basic Information

Formula
Pr2Dy4Er2Tm
Alex-ID
agm004569656
Elements
4
Sites
9
Space group
P-1 (#2)
Crystal system
triclinic
Volume
291.28
ų
Cell a
6.8129
Å
Cell b
9.8290
Å
Cell c
6.6536
Å
α angle
120.95
°
β angle
127.02
°
γ angle
59.12
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pr2Dy4Er2Tm
Pr
2.00 · 22.2%
Dy
4.00 · 44.4%
Er
2.00 · 22.2%
Tm
1.00 · 11.1%

Energy & Stability

Energy above hull
0.0960
eV/atom
Formation energy
0.0913
eV/atom
Corrected total energy
-40.7582
eV
Raw total energy
-40.7582
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
13.9312
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C2D4_213_spg12

Decomposition

PrDy5 Er2Tm Pr

Computed at

2022-06-19 20:35:12.642271

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: agm004569656).

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 agm004569656
data_agm004569656
_cell_length_a     6.81290
_cell_length_b     9.82895
_cell_length_c     6.65357
_cell_angle_alpha  120.95249
_cell_angle_beta   127.01687
_cell_angle_gamma  59.11512
_cell_volume       291.28279
_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 0.26603 0.65887 0.60161 1.00000
  Pr2 Pr 0.73397 0.34113 0.39839 1.00000
  Dy1 Dy 0.74361 0.88325 0.19347 1.00000
  Dy2 Dy 0.60806 0.76889 0.50088 1.00000
  Dy3 Dy 0.25639 0.11675 0.80653 1.00000
  Dy4 Dy 0.39194 0.23111 0.49912 1.00000
  Er1 Er 0.82222 0.44642 0.04048 1.00000
  Er2 Er 0.17778 0.55358 0.95952 1.00000
  Tm1 Tm 0.00000 0.00000 0.00000 1.00000
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