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Pr7Tl(Sn3Ru)4

Alexandria ALEX

Alex-ID: agm021309388 · Space group: P4/m (#83)

Alexandria Database API

Basic Information

Formula
Pr7Tl(Sn3Ru)4
Alex-ID
agm021309388
Elements
4
Sites
24
Space group
P4/m (#83)
Crystal system
tetragonal
Volume
620.95
ų
Cell a
11.5772
Å
Cell b
11.5772
Å
Cell c
4.6329
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pr7Tl(Sn3Ru)4
Pr
7.00 · 29.2%
Tl
1.00 · 4.2%
Sn
12.00 · 50.0%
Ru
4.00 · 16.7%

Energy & Stability

Energy above hull
0.0016
eV/atom
Formation energy
-0.5602
eV/atom
Corrected total energy
-134.4354
eV
Raw total energy
-134.4354
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0158
eV
DOS at Fermi level
18.0446
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB4C7D12_7_spg83

Decomposition

Pr3Sn4 PrTl3 PrSn2Ru PrSn3Ru

Computed at

2025-02-22 04:27:23

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: agm021309388).

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 agm021309388
data_agm021309388
_cell_length_a     11.57717
_cell_length_b     11.57717
_cell_length_c     4.63287
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       620.94795
_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 0.32480 0.32460 0.50000 1.00000
  Pr2 Pr 0.67540 0.32480 0.50000 1.00000
  Pr3 Pr 0.00000 0.50000 0.50000 1.00000
  Pr4 Pr 0.67520 0.67540 0.50000 1.00000
  Pr5 Pr 0.32460 0.67520 0.50000 1.00000
  Pr6 Pr 0.50000 0.00000 0.50000 1.00000
  Pr7 Pr 0.00000 0.00000 0.00000 1.00000
  Tl1 Tl 0.50000 0.50000 0.00000 1.00000
  Sn1 Sn 0.28389 0.89094 0.00000 1.00000
  Sn2 Sn 0.48914 0.21569 0.00000 1.00000
  Sn3 Sn 0.71611 0.10906 0.00000 1.00000
  Sn4 Sn 0.19087 0.06863 0.50000 1.00000
  Sn5 Sn 0.06863 0.80913 0.50000 1.00000
  Sn6 Sn 0.93137 0.19087 0.50000 1.00000
  Sn7 Sn 0.51086 0.78431 0.00000 1.00000
  Sn8 Sn 0.80913 0.93137 0.50000 1.00000
  Sn9 Sn 0.21569 0.51086 0.00000 1.00000
  Sn10 Sn 0.10906 0.28389 0.00000 1.00000
  Sn11 Sn 0.89094 0.71611 0.00000 1.00000
  Sn12 Sn 0.78431 0.48914 0.00000 1.00000
  Ru1 Ru 0.12439 0.71877 0.00000 1.00000
  Ru2 Ru 0.87561 0.28123 0.00000 1.00000
  Ru3 Ru 0.71877 0.87561 0.00000 1.00000
  Ru4 Ru 0.28123 0.12439 0.00000 1.00000
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