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Pr2Dy5ErTm

Alexandria ALEX

Alex-ID: agm005166830 · Space group: I4/mcm (#140)

Alexandria Database API

Basic Information

Formula
Pr2Dy5ErTm
Alex-ID
agm005166830
Elements
4
Sites
18
Space group
I4/mcm (#140)
Crystal system
tetragonal
Volume
584.66
ų
Cell a
8.5425
Å
Cell b
8.5425
Å
Cell c
10.0338
Å
α angle
115.19
°
β angle
115.19
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pr2Dy5ErTm
Pr
4.00 · 22.2%
Dy
10.00 · 55.6%
Er
2.00 · 11.1%
Tm
2.00 · 11.1%

Energy & Stability

Energy above hull
0.2819
eV/atom
Formation energy
0.2776
eV/atom
Corrected total energy
-78.2451
eV
Raw total energy
-78.2451
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
24.6288
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D5_205_spg140

Decomposition

PrDy5 Er2Tm Pr ErTm2

Computed at

2023-01-17 21:33:05.057065

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: agm005166830).

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 agm005166830
data_agm005166830
_cell_length_a     8.54254
_cell_length_b     8.54254
_cell_length_c     10.03380
_cell_angle_alpha  115.19423
_cell_angle_beta   115.19423
_cell_angle_gamma  90.00000
_cell_volume       584.66430
_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 0.11963 0.38037 0.00000 1.00000
  Pr2 Pr 0.61963 0.11963 0.00000 1.00000
  Pr3 Pr 0.38037 0.88037 1.00000 1.00000
  Pr4 Pr 0.88037 0.61963 0.00000 1.00000
  Dy1 Dy 0.92703 0.42703 0.28564 1.00000
  Dy2 Dy 0.64139 0.14139 0.71436 1.00000
  Dy3 Dy 0.07297 0.57297 0.71436 1.00000
  Dy4 Dy 0.14139 0.07297 0.71436 1.00000
  Dy5 Dy 0.57297 0.64139 0.71436 1.00000
  Dy6 Dy 0.85861 0.92703 0.28564 1.00000
  Dy7 Dy 0.42703 0.35861 0.28564 1.00000
  Dy8 Dy 0.35861 0.85861 0.28564 1.00000
  Dy9 Dy 0.50000 0.50000 0.00000 1.00000
  Dy10 Dy 0.00000 0.00000 0.00000 1.00000
  Er1 Er 0.25000 0.75000 0.50000 1.00000
  Er2 Er 0.75000 0.25000 0.50000 1.00000
  Tm1 Tm 0.25000 0.25000 0.50000 1.00000
  Tm2 Tm 0.75000 0.75000 0.50000 1.00000
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