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PrDy2YTm5

Alexandria ALEX

Alex-ID: agm005154081 · Space group: I4/mcm (#140)

Basic Information

Formula
PrDy2YTm5
Alex-ID
agm005154081
Elements
4
Sites
18
Space group
I4/mcm (#140)
Crystal system
tetragonal
Volume
576.58
ų
Cell a
8.9020
Å
Cell b
8.9020
Å
Cell c
9.6208
Å
α angle
117.56
°
β angle
117.56
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
PrDy2YTm5
Pr
2.00 · 11.1%
Dy
4.00 · 22.2%
Y
2.00 · 11.1%
Tm
10.00 · 55.6%

Energy & Stability

Energy above hull
0.2934
eV/atom
Formation energy
0.2856
eV/atom
Corrected total energy
-80.4832
eV
Raw total energy
-80.4832
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
22.0923
Total magnetisation
0.0001
μB

Additional Information

Prototype ID

ABC2D5_275_spg140

Decomposition

PrDyY DyTm5

Computed at

2023-01-19 21:20:30.231937

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: agm005154081).

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 agm005154081
data_agm005154081
_cell_length_a     8.90201
_cell_length_b     8.90201
_cell_length_c     9.62085
_cell_angle_alpha  117.55770
_cell_angle_beta   117.55770
_cell_angle_gamma  90.00000
_cell_volume       576.57944
_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 0.25000 0.25000 0.50000 1.00000
  Pr2 Pr 0.75000 0.75000 0.50000 1.00000
  Dy1 Dy 0.11235 0.38765 0.00000 1.00000
  Dy2 Dy 0.61235 0.11235 0.00000 1.00000
  Dy3 Dy 0.38765 0.88765 1.00000 1.00000
  Dy4 Dy 0.88765 0.61235 0.00000 1.00000
  Y1 Y 0.25000 0.75000 0.50000 1.00000
  Y2 Y 0.75000 0.25000 0.50000 1.00000
  Tm1 Tm 0.92534 0.42534 0.26211 1.00000
  Tm2 Tm 0.66323 0.16323 0.73789 1.00000
  Tm3 Tm 0.07466 0.57466 0.73789 1.00000
  Tm4 Tm 0.16323 0.07466 0.73789 1.00000
  Tm5 Tm 0.57466 0.66323 0.73789 1.00000
  Tm6 Tm 0.83677 0.92534 0.26211 1.00000
  Tm7 Tm 0.42534 0.33677 0.26211 1.00000
  Tm8 Tm 0.33677 0.83677 0.26211 1.00000
  Tm9 Tm 0.50000 0.50000 0.00000 1.00000
  Tm10 Tm 0.00000 0.00000 0.00000 1.00000
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