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Pr(YTm3)2

Alexandria ALEX

Alex-ID: agm034358043 · Space group: C2/m (#12)

Basic Information

Formula
Pr(YTm3)2
Alex-ID
agm034358043
Elements
3
Sites
9
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
280.41
ų
Cell a
9.4194
Å
Cell b
9.4194
Å
Cell c
9.4582
Å
α angle
64.70
°
β angle
115.30
°
γ angle
158.21
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pr(YTm3)2
Pr
1.00 · 11.1%
Y
2.00 · 22.2%
Tm
6.00 · 66.7%

Energy & Stability

Energy above hull
0.0047
eV/atom
Formation energy
-0.0014
eV/atom
Corrected total energy
-44.5518
eV
Raw total energy
-44.5518
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
12.1411
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C6_558_spg2

Decomposition

YTm7 YTm2 Pr

Computed at

2025-02-26 05:49:23

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: agm034358043).

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 agm034358043
data_agm034358043
_cell_length_a     9.41943
_cell_length_b     9.41943
_cell_length_c     9.45815
_cell_angle_alpha  64.69880
_cell_angle_beta   115.30120
_cell_angle_gamma  158.21390
_cell_volume       280.41098
_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 0.33250 0.66750 0.99889 1.00000
  Y2 Y 0.66750 0.33250 0.00111 1.00000
  Tm1 Tm 0.85248 0.14752 0.33644 1.00000
  Tm2 Tm 0.14752 0.85248 0.66356 1.00000
  Tm3 Tm 0.81357 0.18643 0.66227 1.00000
  Tm4 Tm 0.18643 0.81357 0.33773 1.00000
  Tm5 Tm 0.51932 0.48068 0.33747 1.00000
  Tm6 Tm 0.48068 0.51932 0.66253 1.00000
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