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Pr4Tl3In

Alexandria ALEX

Alex-ID: agm017698108 · Space group: I4/mmm (#139)

Alexandria Database API

Basic Information

Formula
Pr4Tl3In
Alex-ID
agm017698108
Elements
3
Sites
8
Space group
I4/mmm (#139)
Crystal system
tetragonal
Volume
242.26
ų
Cell a
8.7880
Å
Cell b
8.7880
Å
Cell c
8.7880
Å
α angle
143.18
°
β angle
143.18
°
γ angle
53.06
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pr4Tl3In
Pr
4.00 · 50.0%
Tl
3.00 · 37.5%
In
1.00 · 12.5%

Energy & Stability

Energy above hull
0.0042
eV/atom
Formation energy
-0.4110
eV/atom
Corrected total energy
-32.2926
eV
Raw total energy
-32.2926
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0003
eV
DOS at Fermi level
5.9678
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB3C4_344_spg139

Decomposition

Pr4Tl3In

Computed at

2024-12-05 08:48:42

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: agm017698108).

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 agm017698108
data_agm017698108
_cell_length_a     8.78800
_cell_length_b     8.78800
_cell_length_c     8.78800
_cell_angle_alpha  143.18006
_cell_angle_beta   143.18006
_cell_angle_gamma  53.05517
_cell_volume       242.25889
_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 0.87560 0.37560 0.50000 1.00000
  Pr2 Pr 0.12440 0.62440 0.50000 1.00000
  Pr3 Pr 0.62440 0.12440 0.50000 1.00000
  Pr4 Pr 0.37560 0.87560 0.50000 1.00000
  Tl1 Tl 0.00000 0.00000 0.00000 1.00000
  Tl2 Tl 0.74965 0.74965 0.00000 1.00000
  Tl3 Tl 0.25035 0.25035 0.00000 1.00000
  In1 In 0.50000 0.50000 0.00000 1.00000
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