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Pr(Y5Tm2)2

Alexandria ALEX

Alex-ID: agm005997627 · Space group: I4/m (#87)

Basic Information

Formula
Pr(Y5Tm2)2
Alex-ID
agm005997627
Elements
3
Sites
15
Space group
I4/m (#87)
Crystal system
tetragonal
Volume
518.02
ų
Cell a
10.6550
Å
Cell b
8.7749
Å
Cell c
8.7750
Å
α angle
68.37
°
β angle
52.62
°
γ angle
52.62
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pr(Y5Tm2)2
Pr
1.00 · 6.7%
Y
10.00 · 66.7%
Tm
4.00 · 26.7%

Energy & Stability

Energy above hull
0.5124
eV/atom
Formation energy
0.5049
eV/atom
Corrected total energy
-79.7275
eV
Raw total energy
-79.7274
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
28.3477
Total magnetisation
-0.0003
μB

Additional Information

Prototype ID

AB4C10_63_spg87

Decomposition

Y5Tm PrY2 YTm2

Computed at

2023-08-08 20:56:56.382232

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: agm005997627).

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 agm005997627
data_agm005997627
_cell_length_a     10.65497
_cell_length_b     8.77495
_cell_length_c     8.77495
_cell_angle_alpha  68.37073
_cell_angle_beta   52.61816
_cell_angle_gamma  52.61816
_cell_volume       518.01968
_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
  Y1 Y 0.25000 0.50000 0.50000 1.00000
  Y2 Y 0.70571 0.34171 0.90657 1.00000
  Y3 Y 0.95258 0.09343 0.34171 1.00000
  Y4 Y 0.38772 0.90657 0.65829 1.00000
  Y5 Y 0.95398 0.65829 0.09343 1.00000
  Y6 Y 0.29429 0.65829 0.09343 1.00000
  Y7 Y 0.75000 0.50000 0.50000 1.00000
  Y8 Y 0.04602 0.34171 0.90657 1.00000
  Y9 Y 0.61228 0.09343 0.34171 1.00000
  Y10 Y 0.04742 0.90657 0.65829 1.00000
  Tm1 Tm 0.55079 0.67109 0.22733 1.00000
  Tm2 Tm 0.77812 0.77267 0.67109 1.00000
  Tm3 Tm 0.22188 0.22733 0.32891 1.00000
  Tm4 Tm 0.44921 0.32891 0.77267 1.00000
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