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Pr(Sm4Tl3)2

Alexandria ALEX

Alex-ID: agm003698516 · Space group: R-3 (#148)

Basic Information

Formula
Pr(Sm4Tl3)2
Alex-ID
agm003698516
Elements
3
Sites
15
Space group
R-3 (#148)
Crystal system
trigonal
Volume
495.08
ų
Cell a
9.3153
Å
Cell b
9.3153
Å
Cell c
8.5045
Å
α angle
56.79
°
β angle
56.79
°
γ angle
60.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pr(Sm4Tl3)2
Pr
1.00 · 6.7%
Sm
8.00 · 53.3%
Tl
6.00 · 40.0%

Energy & Stability

Energy above hull
0.1744
eV/atom
Formation energy
-0.1535
eV/atom
Corrected total energy
-59.0729
eV
Raw total energy
-59.0729
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
24.0506
Total magnetisation
0.0010
μB

Additional Information

Prototype ID

AB6C8_64_spg148

Decomposition

Pr2Sm3Tl4 Sm5Tl3 PrSmTl2

Computed at

2022-04-28 14:30:12.841844

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: agm003698516).

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 agm003698516
data_agm003698516
_cell_length_a     9.31529
_cell_length_b     9.31529
_cell_length_c     8.50448
_cell_angle_alpha  56.79274
_cell_angle_beta   56.79274
_cell_angle_gamma  60.00000
_cell_volume       495.07923
_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
  Sm1 Sm 0.55779 0.22056 0.33355 1.00000
  Sm2 Sm 0.77944 0.11190 0.66645 1.00000
  Sm3 Sm 0.11190 0.44221 0.66645 1.00000
  Sm4 Sm 0.66740 0.66740 0.99780 1.00000
  Sm5 Sm 0.33260 0.33260 0.00220 1.00000
  Sm6 Sm 0.88810 0.55779 0.33355 1.00000
  Sm7 Sm 0.22056 0.88810 0.33355 1.00000
  Sm8 Sm 0.44221 0.77944 0.66645 1.00000
  Tl1 Tl 0.39782 0.06061 0.81871 1.00000
  Tl2 Tl 0.93939 0.27714 0.18129 1.00000
  Tl3 Tl 0.27714 0.60218 0.18129 1.00000
  Tl4 Tl 0.72286 0.39782 0.81871 1.00000
  Tl5 Tl 0.06061 0.72286 0.81871 1.00000
  Tl6 Tl 0.60218 0.93939 0.18129 1.00000
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