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PrDy5TmTh2

Alexandria ALEX

Alex-ID: agm005177618 · Space group: I4/mcm (#140)

Basic Information

Formula
PrDy5TmTh2
Alex-ID
agm005177618
Elements
4
Sites
18
Space group
I4/mcm (#140)
Crystal system
tetragonal
Volume
601.24
ų
Cell a
8.8995
Å
Cell b
8.8995
Å
Cell c
9.8605
Å
α angle
116.83
°
β angle
116.83
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
PrDy5TmTh2
Pr
2.00 · 11.1%
Dy
10.00 · 55.6%
Tm
2.00 · 11.1%
Th
4.00 · 22.2%

Energy & Stability

Energy above hull
0.3490
eV/atom
Formation energy
0.3392
eV/atom
Corrected total energy
-88.1313
eV
Raw total energy
-88.1313
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
25.5615
Total magnetisation
0.0003
μB

Additional Information

Prototype ID

ABC2D5_275_spg140

Decomposition

DyTmTh2 PrDy5 Pr

Computed at

2023-01-17 23:16:10.366764

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: agm005177618).

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 agm005177618
data_agm005177618
_cell_length_a     8.89948
_cell_length_b     8.89948
_cell_length_c     9.86050
_cell_angle_alpha  116.82514
_cell_angle_beta   116.82514
_cell_angle_gamma  90.00000
_cell_volume       601.24247
_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 0.92931 0.42931 0.27393 1.00000
  Dy2 Dy 0.65538 0.15538 0.72607 1.00000
  Dy3 Dy 0.07069 0.57069 0.72607 1.00000
  Dy4 Dy 0.15538 0.07069 0.72607 1.00000
  Dy5 Dy 0.57069 0.65538 0.72607 1.00000
  Dy6 Dy 0.84462 0.92931 0.27393 1.00000
  Dy7 Dy 0.42931 0.34462 0.27393 1.00000
  Dy8 Dy 0.34462 0.84462 0.27393 1.00000
  Dy9 Dy 0.50000 0.50000 0.00000 1.00000
  Dy10 Dy 0.00000 0.00000 0.00000 1.00000
  Tm1 Tm 0.25000 0.75000 0.50000 1.00000
  Tm2 Tm 0.75000 0.25000 0.50000 1.00000
  Th1 Th 0.11854 0.38146 0.00000 1.00000
  Th2 Th 0.61854 0.11854 1.00000 1.00000
  Th3 Th 0.38146 0.88146 0.00000 1.00000
  Th4 Th 0.88146 0.61854 0.00000 1.00000
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