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Pr2Sm3Tl2

Alexandria ALEX

Alex-ID: agm010029353 · Space group: C2/m (#12)

Basic Information

Formula
Pr2Sm3Tl2
Alex-ID
agm010029353
Elements
3
Sites
7
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
225.97
ų
Cell a
6.5144
Å
Cell b
6.5144
Å
Cell c
7.1131
Å
α angle
91.40
°
β angle
91.40
°
γ angle
48.49
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pr2Sm3Tl2
Pr
2.00 · 28.6%
Sm
3.00 · 42.9%
Tl
2.00 · 28.6%

Energy & Stability

Energy above hull
0.0597
eV/atom
Formation energy
-0.1808
eV/atom
Corrected total energy
-29.7368
eV
Raw total energy
-29.7368
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
7.9261
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B2C3_1647_spg12

Decomposition

Sm5Tl3 PrSm4 Pr5Tl3

Computed at

2024-03-31 16:54:52

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: agm010029353).

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 agm010029353
data_agm010029353
_cell_length_a     6.51435
_cell_length_b     6.51435
_cell_length_c     7.11314
_cell_angle_alpha  91.40258
_cell_angle_beta   91.40258
_cell_angle_gamma  48.49131
_cell_volume       225.96676
_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 0.60321 0.60321 0.82562 1.00000
  Pr2 Pr 0.39679 0.39679 0.17438 1.00000
  Sm1 Sm 0.29471 0.29471 0.65716 1.00000
  Sm2 Sm 0.00000 0.00000 0.50000 1.00000
  Sm3 Sm 0.70529 0.70529 0.34284 1.00000
  Tl1 Tl 0.12093 0.12093 0.09524 1.00000
  Tl2 Tl 0.87907 0.87907 0.90476 1.00000
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