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Pr4TlIn5

Alexandria ALEX

Alex-ID: agm003654635 · Space group: Pmmn (#59)

Alexandria Database API

Basic Information

Formula
Pr4TlIn5
Alex-ID
agm003654635
Elements
3
Sites
20
Space group
Pmmn (#59)
Crystal system
orthorhombic
Volume
624.39
ų
Cell a
8.0360
Å
Cell b
10.5886
Å
Cell c
7.3379
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pr4TlIn5
Pr
8.00 · 40.0%
Tl
2.00 · 10.0%
In
10.00 · 50.0%

Energy & Stability

Energy above hull
0.3157
eV/atom
Formation energy
-0.1638
eV/atom
Corrected total energy
-73.9772
eV
Raw total energy
-73.9772
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0016
eV
DOS at Fermi level
18.9626
Total magnetisation
-0.0008
μB

Additional Information

Prototype ID

AB4C5_160_spg59

Decomposition

Pr3In5 PrTl

Computed at

2022-04-06 16:33:00.469263

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: agm003654635).

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 agm003654635
data_agm003654635
_cell_length_a     8.03604
_cell_length_b     10.58861
_cell_length_c     7.33790
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       624.38538
_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 0.80839 0.00000 0.75783 1.00000
  Pr2 Pr 0.51090 0.68374 0.00000 1.00000
  Pr3 Pr 0.51090 0.31626 0.00000 1.00000
  Pr4 Pr 0.80839 0.00000 0.24217 1.00000
  Pr5 Pr 0.19161 0.50000 0.25783 1.00000
  Pr6 Pr 0.48910 0.81626 0.50000 1.00000
  Pr7 Pr 0.48910 0.18374 0.50000 1.00000
  Pr8 Pr 0.19161 0.50000 0.74217 1.00000
  Tl1 Tl 0.45566 0.00000 0.00000 1.00000
  Tl2 Tl 0.54434 0.50000 0.50000 1.00000
  In1 In 0.16925 0.81059 0.79929 1.00000
  In2 In 0.16925 0.18941 0.79929 1.00000
  In3 In 0.86235 0.50000 0.00000 1.00000
  In4 In 0.16925 0.81059 0.20071 1.00000
  In5 In 0.16925 0.18941 0.20071 1.00000
  In6 In 0.83075 0.68941 0.29929 1.00000
  In7 In 0.83075 0.31059 0.29929 1.00000
  In8 In 0.13765 0.00000 0.50000 1.00000
  In9 In 0.83075 0.31059 0.70071 1.00000
  In10 In 0.83075 0.68941 0.70071 1.00000
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