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Pr2Sm(YTm)2

Alexandria ALEX

Alex-ID: agm025204656 · Space group: C2/m (#12)

Basic Information

Formula
Pr2Sm(YTm)2
Alex-ID
agm025204656
Elements
4
Sites
7
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
230.52
ų
Cell a
6.2313
Å
Cell b
6.2313
Å
Cell c
8.0439
Å
α angle
82.48
°
β angle
97.52
°
γ angle
131.78
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pr2Sm(YTm)2
Pr
2.00 · 28.6%
Sm
1.00 · 14.3%
Y
2.00 · 28.6%
Tm
2.00 · 28.6%

Energy & Stability

Energy above hull
0.0326
eV/atom
Formation energy
0.0265
eV/atom
Corrected total energy
-35.9751
eV
Raw total energy
-35.9751
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
10.3238
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C2D2_13_spg12

Decomposition

PrSm4 PrY2 Pr YTm2

Computed at

2025-06-29 10:45:42

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: agm025204656).

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 agm025204656
data_agm025204656
_cell_length_a     6.23129
_cell_length_b     6.23129
_cell_length_c     8.04390
_cell_angle_alpha  82.47689
_cell_angle_beta   97.52311
_cell_angle_gamma  131.77531
_cell_volume       230.51997
_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 0.28732 0.71268 0.85363 1.00000
  Pr2 Pr 0.71268 0.28732 0.14637 1.00000
  Sm1 Sm 0.00000 0.00000 0.00000 1.00000
  Y1 Y 0.42776 0.57224 0.29071 1.00000
  Y2 Y 0.57224 0.42776 0.70929 1.00000
  Tm1 Tm 0.85743 0.14257 0.57072 1.00000
  Tm2 Tm 0.14257 0.85743 0.42928 1.00000
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