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Pr5(YTm)3

Alexandria ALEX

Alex-ID: agm005681638 · Space group: P-62m (#189)

Basic Information

Formula
Pr5(YTm)3
Alex-ID
agm005681638
Elements
3
Sites
11
Space group
P-62m (#189)
Crystal system
hexagonal
Volume
386.50
ų
Cell a
3.4809
Å
Cell b
11.3231
Å
Cell c
11.3231
Å
α angle
120.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pr5(YTm)3
Pr
5.00 · 45.5%
Y
3.00 · 27.3%
Tm
3.00 · 27.3%

Energy & Stability

Energy above hull
0.3137
eV/atom
Formation energy
0.3086
eV/atom
Corrected total energy
-53.3289
eV
Raw total energy
-53.3289
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
16.7969
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A3B3C5_64_spg189

Decomposition

PrY2 YTm2 Pr

Computed at

2023-06-23 01:25:40.106496

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: agm005681638).

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 agm005681638
data_agm005681638
_cell_length_a     3.48088
_cell_length_b     11.32315
_cell_length_c     11.32315
_cell_angle_alpha  120.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00001
_cell_volume       386.50354
_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 0.50000 0.66667 0.33333 1.00000
  Pr2 Pr 0.50000 0.33333 0.66667 1.00000
  Pr3 Pr 0.50000 0.33666 1.00000 1.00000
  Pr4 Pr 0.50000 0.66334 0.66334 1.00000
  Pr5 Pr 0.50000 0.00000 0.33666 1.00000
  Y1 Y 1.00000 0.59658 0.00000 1.00000
  Y2 Y 0.00000 1.00000 0.59658 1.00000
  Y3 Y 0.00000 0.40342 0.40342 1.00000
  Tm1 Tm 0.50000 0.84164 0.00000 1.00000
  Tm2 Tm 0.50000 0.15836 0.15836 1.00000
  Tm3 Tm 0.50000 1.00000 0.84164 1.00000
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