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Pr4TlPd2

Alexandria ALEX

Alex-ID: agm003459869 · Space group: R-3m (#166)

Alexandria Database API

Basic Information

Formula
Pr4TlPd2
Alex-ID
agm003459869
Elements
3
Sites
7
Space group
R-3m (#166)
Crystal system
trigonal
Volume
212.93
ų
Cell a
4.9991
Å
Cell b
4.9991
Å
Cell c
10.2531
Å
α angle
75.89
°
β angle
75.89
°
γ angle
60.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pr4TlPd2
Pr
4.00 · 57.1%
Tl
1.00 · 14.3%
Pd
2.00 · 28.6%

Energy & Stability

Energy above hull
0.1611
eV/atom
Formation energy
-0.4079
eV/atom
Corrected total energy
-34.7432
eV
Raw total energy
-34.7432
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
5.0204
Total magnetisation
0.0001
μB

Additional Information

Prototype ID

AB2C4_112_spg166

Decomposition

Pr7Pd3 Pr5Tl3 PrPd

Computed at

2022-02-18 17:34:40.292441

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: agm003459869).

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 agm003459869
data_agm003459869
_cell_length_a     4.99908
_cell_length_b     4.99908
_cell_length_c     10.25310
_cell_angle_alpha  75.89003
_cell_angle_beta   75.89003
_cell_angle_gamma  60.00000
_cell_volume       212.93117
_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 0.38370 0.38370 0.84889 1.00000
  Pr2 Pr 0.20430 0.20430 0.38710 1.00000
  Pr3 Pr 0.79570 0.79570 0.61290 1.00000
  Pr4 Pr 0.61630 0.61630 0.15111 1.00000
  Tl1 Tl 0.00000 0.00000 0.00000 1.00000
  Pd1 Pd 0.10149 0.10149 0.69552 1.00000
  Pd2 Pd 0.89851 0.89851 0.30448 1.00000
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