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PrSm4Tl5

Alexandria ALEX

Alex-ID: agm003648477 · Space group: P4/mmm (#123)

Basic Information

Formula
PrSm4Tl5
Alex-ID
agm003648477
Elements
3
Sites
10
Space group
P4/mmm (#123)
Crystal system
tetragonal
Volume
291.19
ų
Cell a
3.8526
Å
Cell b
3.8526
Å
Cell c
19.6183
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
PrSm4Tl5
Pr
1.00 · 10.0%
Sm
4.00 · 40.0%
Tl
5.00 · 50.0%

Energy & Stability

Energy above hull
0.0034
eV/atom
Formation energy
-0.3807
eV/atom
Corrected total energy
-39.3164
eV
Raw total energy
-39.3164
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
8.3905
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB4C5_22_spg123

Decomposition

PrSmTl2 SmTl

Computed at

2022-04-07 20:59:57.564469

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: agm003648477).

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 agm003648477
data_agm003648477
_cell_length_a     3.85264
_cell_length_b     3.85264
_cell_length_c     19.61832
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       291.19128
_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 0.00000 0.00000 0.20319 1.00000
  Sm2 Sm 0.00000 0.00000 0.40099 1.00000
  Sm3 Sm 0.00000 0.00000 0.59901 1.00000
  Sm4 Sm 0.00000 0.00000 0.79681 1.00000
  Tl1 Tl 0.50000 0.50000 0.10456 1.00000
  Tl2 Tl 0.50000 0.50000 0.30225 1.00000
  Tl3 Tl 0.50000 0.50000 0.50000 1.00000
  Tl4 Tl 0.50000 0.50000 0.69775 1.00000
  Tl5 Tl 0.50000 0.50000 0.89544 1.00000
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