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Pr2Dy12Tm5

Alexandria ALEX

Alex-ID: agm005663572 · Space group: P-1 (#2)

Basic Information

Formula
Pr2Dy12Tm5
Alex-ID
agm005663572
Elements
3
Sites
19
Space group
P-1 (#2)
Crystal system
triclinic
Volume
606.95
ų
Cell a
6.5918
Å
Cell b
14.7694
Å
Cell c
11.6083
Å
α angle
143.35
°
β angle
67.24
°
γ angle
115.53
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pr2Dy12Tm5
Pr
2.00 · 10.5%
Dy
12.00 · 63.2%
Tm
5.00 · 26.3%

Energy & Stability

Energy above hull
0.1137
eV/atom
Formation energy
0.1090
eV/atom
Corrected total energy
-85.0997
eV
Raw total energy
-85.0997
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
24.8420
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B5C12_460_spg2

Decomposition

Dy5Tm PrDy5 DyTm5

Computed at

2023-06-26 06:52:54.534204

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: agm005663572).

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 agm005663572
data_agm005663572
_cell_length_a     6.59176
_cell_length_b     14.76936
_cell_length_c     11.60835
_cell_angle_alpha  143.35052
_cell_angle_beta   67.23617
_cell_angle_gamma  115.53198
_cell_volume       606.94726
_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 0.66320 0.82591 0.82034 1.00000
  Pr2 Pr 0.33680 0.17409 0.17966 1.00000
  Dy1 Dy 0.90739 0.87553 0.09674 1.00000
  Dy2 Dy 0.81278 0.55436 0.00799 1.00000
  Dy3 Dy 0.59309 0.51476 0.74239 1.00000
  Dy4 Dy 0.24206 0.82019 0.69146 1.00000
  Dy5 Dy 0.89044 0.74572 0.44684 1.00000
  Dy6 Dy 0.67435 0.19006 0.89172 1.00000
  Dy7 Dy 0.32565 0.80994 0.10828 1.00000
  Dy8 Dy 0.75794 0.17981 0.30854 1.00000
  Dy9 Dy 0.10956 0.25428 0.55316 1.00000
  Dy10 Dy 0.18722 0.44564 0.99201 1.00000
  Dy11 Dy 0.40691 0.48524 0.25761 1.00000
  Dy12 Dy 0.09261 0.12447 0.90326 1.00000
  Tm1 Tm 0.15777 0.53884 0.63810 1.00000
  Tm2 Tm 0.47160 0.81651 0.36675 1.00000
  Tm3 Tm 0.00000 0.00000 0.50000 1.00000
  Tm4 Tm 0.52840 0.18349 0.63325 1.00000
  Tm5 Tm 0.84223 0.46116 0.36190 1.00000
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