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Pr3(YTm)2

Alexandria ALEX

Alex-ID: agm010098129 · Space group: C2/m (#12)

Basic Information

Formula
Pr3(YTm)2
Alex-ID
agm010098129
Elements
3
Sites
7
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
233.01
ų
Cell a
6.2557
Å
Cell b
6.2557
Å
Cell c
8.0683
Å
α angle
82.41
°
β angle
97.59
°
γ angle
131.77
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pr3(YTm)2
Pr
3.00 · 42.9%
Y
2.00 · 28.6%
Tm
2.00 · 28.6%

Energy & Stability

Energy above hull
0.0328
eV/atom
Formation energy
0.0274
eV/atom
Corrected total energy
-36.0295
eV
Raw total energy
-36.0295
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
10.6944
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B2C3_23_spg12

Decomposition

PrY2 YTm2 Pr

Computed at

2025-06-29 11:20:16

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: agm010098129).

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 agm010098129
data_agm010098129
_cell_length_a     6.25571
_cell_length_b     6.25571
_cell_length_c     8.06826
_cell_angle_alpha  82.40657
_cell_angle_beta   97.59343
_cell_angle_gamma  131.76985
_cell_volume       233.00775
_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 0.50000 1.00000
  Pr2 Pr 0.28729 0.71271 0.35249 1.00000
  Pr3 Pr 0.71271 0.28729 0.64751 1.00000
  Y1 Y 0.42741 0.57259 0.79174 1.00000
  Y2 Y 0.57259 0.42741 0.20826 1.00000
  Tm1 Tm 0.14262 0.85738 0.93014 1.00000
  Tm2 Tm 0.85738 0.14262 0.06986 1.00000
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