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Na(TlPd3)2

Alexandria ALEX

Alex-ID: agm005750417 · Space group: P-3m1 (#164)

Basic Information

Formula
Na(TlPd3)2
Alex-ID
agm005750417
Elements
3
Sites
9
Space group
P-3m1 (#164)
Crystal system
trigonal
Volume
156.24
ų
Cell a
4.6010
Å
Cell b
4.5999
Å
Cell c
8.5250
Å
α angle
90.02
°
β angle
90.00
°
γ angle
120.01
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Na(TlPd3)2
Na
1.00 · 11.1%
Tl
2.00 · 22.2%
Pd
6.00 · 66.7%

Energy & Stability

Energy above hull
0.0692
eV/atom
Formation energy
-0.1556
eV/atom
Corrected total energy
-38.6092
eV
Raw total energy
-38.6092
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
4.8905
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C6_925_spg164

Decomposition

Na2TlPd3 TlPd3

Computed at

2023-07-12 21:35:50.435280

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: agm005750417).

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 agm005750417
data_agm005750417
_cell_length_a     4.60102
_cell_length_b     4.59992
_cell_length_c     8.52505
_cell_angle_alpha  90.01833
_cell_angle_beta   89.99999
_cell_angle_gamma  120.00793
_cell_volume       156.24154
_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
  Na1 Na 0.00000 0.00000 0.50000 1.00000
  Tl1 Tl 0.33340 0.66679 0.72675 1.00000
  Tl2 Tl 0.66660 0.33321 0.27325 1.00000
  Pd1 Pd 0.66668 0.33336 0.94895 1.00000
  Pd2 Pd 0.33332 0.66664 0.05105 1.00000
  Pd3 Pd 0.99996 0.99992 0.16217 1.00000
  Pd4 Pd 0.33327 0.66653 0.38681 1.00000
  Pd5 Pd 0.00004 0.00008 0.83783 1.00000
  Pd6 Pd 0.66673 0.33347 0.61319 1.00000
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