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Pr4Tl3Pd

Alexandria ALEX

Alex-ID: agm005997396 · Space group: P4/mmm (#123)

Basic Information

Formula
Pr4Tl3Pd
Alex-ID
agm005997396
Elements
3
Sites
8
Space group
P4/mmm (#123)
Crystal system
tetragonal
Volume
230.57
ų
Cell a
3.7232
Å
Cell b
3.7232
Å
Cell c
16.6335
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pr4Tl3Pd
Pr
4.00 · 50.0%
Tl
3.00 · 37.5%
Pd
1.00 · 12.5%

Energy & Stability

Energy above hull
0.0247
eV/atom
Formation energy
-0.4654
eV/atom
Corrected total energy
-35.1504
eV
Raw total energy
-35.1504
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
7.1328
Total magnetisation
0.0002
μB

Additional Information

Prototype ID

AB3C4_38_spg123

Decomposition

PrTl PrPd

Computed at

2023-10-03 02:11:05.564657

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: agm005997396).

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 agm005997396
data_agm005997396
_cell_length_a     3.72316
_cell_length_b     3.72316
_cell_length_c     16.63351
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       230.57198
_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 0.89395 1.00000
  Pr2 Pr 0.00000 0.00000 0.10605 1.00000
  Pr3 Pr 0.00000 0.00000 0.36818 1.00000
  Pr4 Pr 0.00000 0.00000 0.63182 1.00000
  Tl1 Tl 0.50000 0.50000 0.23859 1.00000
  Tl2 Tl 0.50000 0.50000 0.50000 1.00000
  Tl3 Tl 0.50000 0.50000 0.76141 1.00000
  Pd1 Pd 0.50000 0.50000 0.00000 1.00000
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