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PrSm4Tl

Alexandria ALEX

Alex-ID: agm003737101 · Space group: C2/c (#15)

Basic Information

Formula
PrSm4Tl
Alex-ID
agm003737101
Elements
3
Sites
12
Space group
C2/c (#15)
Crystal system
monoclinic
Volume
398.45
ų
Cell a
6.6040
Å
Cell b
9.1742
Å
Cell c
8.4438
Å
α angle
112.78
°
β angle
100.04
°
γ angle
113.52
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
PrSm4Tl
Pr
2.00 · 16.7%
Sm
8.00 · 66.7%
Tl
2.00 · 16.7%

Energy & Stability

Energy above hull
0.1129
eV/atom
Formation energy
-0.0284
eV/atom
Corrected total energy
-52.4295
eV
Raw total energy
-52.4295
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0087
eV
DOS at Fermi level
14.7944
Total magnetisation
-0.0001
μB

Additional Information

Prototype ID

ABC4_1218_spg15

Decomposition

Sm5Tl3 PrSm4 Pr5Tl3

Computed at

2022-04-18 21:29:23.735556

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: agm003737101).

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 agm003737101
data_agm003737101
_cell_length_a     6.60405
_cell_length_b     9.17424
_cell_length_c     8.44377
_cell_angle_alpha  112.78067
_cell_angle_beta   100.03658
_cell_angle_gamma  113.51851
_cell_volume       398.44683
_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 0.33873 0.58873 0.17746 1.00000
  Pr2 Pr 0.66127 0.41127 0.82254 1.00000
  Sm1 Sm 0.03855 0.16069 0.75467 1.00000
  Sm2 Sm 0.75875 0.71504 0.62132 1.00000
  Sm3 Sm 0.21612 0.59398 0.75467 1.00000
  Sm4 Sm 0.36257 0.90628 0.62132 1.00000
  Sm5 Sm 0.63743 0.09372 0.37868 1.00000
  Sm6 Sm 0.78388 0.40602 0.24533 1.00000
  Sm7 Sm 0.24125 0.28496 0.37868 1.00000
  Sm8 Sm 0.96145 0.83931 0.24533 1.00000
  Tl1 Tl 0.25034 0.00034 0.00068 1.00000
  Tl2 Tl 0.74966 0.99966 0.99932 1.00000
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