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Pr(DyTm)2

Alexandria ALEX

Alex-ID: agm034713043 · Space group: I4/mmm (#139)

Basic Information

Formula
Pr(DyTm)2
Alex-ID
agm034713043
Elements
3
Sites
5
Space group
I4/mmm (#139)
Crystal system
tetragonal
Volume
158.74
ų
Cell a
12.7700
Å
Cell b
12.7700
Å
Cell c
12.7700
Å
α angle
163.97
°
β angle
163.97
°
γ angle
22.74
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pr(DyTm)2
Pr
1.00 · 20.0%
Dy
2.00 · 40.0%
Tm
2.00 · 40.0%

Energy & Stability

Energy above hull
0.0305
eV/atom
Formation energy
0.0253
eV/atom
Corrected total energy
-22.8082
eV
Raw total energy
-22.8081
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
6.9883
Total magnetisation
0.0003
μB

Additional Information

Prototype ID

AB2C2_310_spg139

Decomposition

PrDy5 DyTm5 Pr

Computed at

2025-04-16 17:27:30

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: agm034713043).

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 agm034713043
data_agm034713043
_cell_length_a     12.77004
_cell_length_b     12.77004
_cell_length_c     12.77004
_cell_angle_alpha  163.97132
_cell_angle_beta   163.97132
_cell_angle_gamma  22.74315
_cell_volume       158.73872
_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 0.00000 0.00000 1.00000
  Dy1 Dy 0.79950 0.79950 0.00000 1.00000
  Dy2 Dy 0.20050 0.20050 0.00000 1.00000
  Tm1 Tm 0.60235 0.60235 0.00000 1.00000
  Tm2 Tm 0.39765 0.39765 0.00000 1.00000
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