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Pr3(SmTm)2

Alexandria ALEX

Alex-ID: agm011998676 · Space group: C2/m (#12)

Basic Information

Formula
Pr3(SmTm)2
Alex-ID
agm011998676
Elements
3
Sites
7
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
235.81
ų
Cell a
8.1016
Å
Cell b
8.1016
Å
Cell c
8.8763
Å
α angle
68.69
°
β angle
111.31
°
γ angle
154.14
°

Composition

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

Energy & Stability

Energy above hull
0.0268
eV/atom
Formation energy
0.0240
eV/atom
Corrected total energy
-32.5736
eV
Raw total energy
-32.5736
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
11.1032
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B2C3_34_spg12

Decomposition

Sm2Tm7 PrSm4 Pr

Computed at

2025-05-27 10:05:25

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: agm011998676).

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 agm011998676
data_agm011998676
_cell_length_a     8.10156
_cell_length_b     8.10156
_cell_length_c     8.87630
_cell_angle_alpha  68.68612
_cell_angle_beta   111.31388
_cell_angle_gamma  154.13664
_cell_volume       235.81022
_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
  Pr2 Pr 0.57011 0.42989 0.70983 1.00000
  Pr3 Pr 0.42989 0.57011 0.29017 1.00000
  Sm1 Sm 0.28543 0.71457 0.85463 1.00000
  Sm2 Sm 0.71457 0.28543 0.14537 1.00000
  Tm1 Tm 0.14670 0.85330 0.43114 1.00000
  Tm2 Tm 0.85330 0.14670 0.56886 1.00000
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