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Pr12Y6Tm

Alexandria ALEX

Alex-ID: agm006116861 · Space group: R-3m (#166)

Basic Information

Formula
Pr12Y6Tm
Alex-ID
agm006116861
Elements
3
Sites
19
Space group
R-3m (#166)
Crystal system
trigonal
Volume
676.10
ų
Cell a
9.8970
Å
Cell b
9.8970
Å
Cell c
9.8970
Å
α angle
111.75
°
β angle
111.75
°
γ angle
111.75
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pr12Y6Tm
Pr
12.00 · 63.2%
Y
6.00 · 31.6%
Tm
1.00 · 5.3%

Energy & Stability

Energy above hull
0.3246
eV/atom
Formation energy
0.3200
eV/atom
Corrected total energy
-94.5778
eV
Raw total energy
-94.5778
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
30.8126
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB6C12_163_spg166

Decomposition

PrY2 YTm2 Pr

Computed at

2023-08-30 04:59:20.587967

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: agm006116861).

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 agm006116861
data_agm006116861
_cell_length_a     9.89698
_cell_length_b     9.89698
_cell_length_c     9.89698
_cell_angle_alpha  111.74769
_cell_angle_beta   111.74770
_cell_angle_gamma  111.74770
_cell_volume       676.09779
_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 0.87934 0.12066 0.50000 1.00000
  Pr2 Pr 0.27391 0.91541 0.27391 1.00000
  Pr3 Pr 0.27391 0.27391 0.91541 1.00000
  Pr4 Pr 0.08459 0.72609 0.72609 1.00000
  Pr5 Pr 0.72609 0.72609 0.08459 1.00000
  Pr6 Pr 0.72609 0.08459 0.72609 1.00000
  Pr7 Pr 0.50000 0.87934 0.12066 1.00000
  Pr8 Pr 0.12066 0.50000 0.87934 1.00000
  Pr9 Pr 0.12066 0.87934 0.50000 1.00000
  Pr10 Pr 0.50000 0.12066 0.87934 1.00000
  Pr11 Pr 0.87934 0.50000 0.12066 1.00000
  Pr12 Pr 0.91541 0.27391 0.27391 1.00000
  Y1 Y 0.72607 0.47718 0.72607 1.00000
  Y2 Y 0.72607 0.72607 0.47718 1.00000
  Y3 Y 0.47718 0.72607 0.72607 1.00000
  Y4 Y 0.27393 0.27393 0.52282 1.00000
  Y5 Y 0.27393 0.52282 0.27393 1.00000
  Y6 Y 0.52282 0.27393 0.27393 1.00000
  Tm1 Tm 0.00000 0.00000 0.00000 1.00000
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