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PrDy3(HoTm3)2

Alexandria ALEX

Alex-ID: agm017649786 · Space group: P-31m (#162)

Basic Information

Formula
PrDy3(HoTm3)2
Alex-ID
agm017649786
Elements
4
Sites
12
Space group
P-31m (#162)
Crystal system
trigonal
Volume
370.14
ų
Cell a
6.1246
Å
Cell b
6.1246
Å
Cell c
11.3941
Å
α angle
90.00
°
β angle
90.00
°
γ angle
120.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
PrDy3(HoTm3)2
Pr
1.00 · 8.3%
Dy
3.00 · 25.0%
Ho
2.00 · 16.7%
Tm
6.00 · 50.0%

Energy & Stability

Energy above hull
0.0127
eV/atom
Formation energy
0.0056
eV/atom
Corrected total energy
-54.5142
eV
Raw total energy
-54.5142
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
16.0153
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3D6_48_spg12

Decomposition

HoTm5 PrDy5 PrDyHo4 Pr

Computed at

2025-03-07 07:07:26

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: agm017649786).

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 agm017649786
data_agm017649786
_cell_length_a     6.12462
_cell_length_b     6.12462
_cell_length_c     11.39410
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  120.00000
_cell_volume       370.14210
_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 0.33333 0.66667 0.50000 1.00000
  Dy2 Dy 0.66667 0.33333 0.50000 1.00000
  Dy3 Dy 0.00000 0.00000 0.50000 1.00000
  Ho1 Ho 0.66667 0.33333 0.00000 1.00000
  Ho2 Ho 0.33333 0.66667 0.00000 1.00000
  Tm1 Tm 0.33411 0.33411 0.25122 1.00000
  Tm2 Tm 0.00000 0.33411 0.74878 1.00000
  Tm3 Tm 0.66589 0.66589 0.74878 1.00000
  Tm4 Tm 0.66589 0.00000 0.25122 1.00000
  Tm5 Tm 0.00000 0.66589 0.25122 1.00000
  Tm6 Tm 0.33411 0.00000 0.74878 1.00000
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