Na3(TlPd2)4

Alexandria ALEX

Alex-ID: agm005704372 · Space group: Fm-3m (#225)

Alexandria Database API

Basic Information

Formula

Na3(TlPd2)4

Alex-ID

agm005704372

Elements

Sites

Space group

Fm-3m (#225)

Crystal system

cubic

Volume

597.07

Å³

Cell a

9.4518

Cell b

9.4518

Cell c

9.4518

α angle

60.00

β angle

60.00

γ angle

60.00

Composition

Element Composition (atomic fraction)

Composition Info

Formula

Na3(TlPd2)4

6.00 · 20.0%

8.00 · 26.7%

16.00 · 53.3%

Energy & Stability

Energy above hull

0.0510

eV/atom

Formation energy

-0.1921

eV/atom

Corrected total energy

-115.6914

Raw total energy

-115.6914

Electronic Structure

Indirect band gap

0.0000

Direct band gap

0.0268

DOS at Fermi level

18.0906

Total magnetisation

0.0000

μB

Additional Information

Prototype ID

A3B4C8_23_spg225

Decomposition

Na2TlPd3 NaTlPd Tl2Pd3

Computed at

2023-07-01 10:45:56.158872

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: agm005704372).

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

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Raw CIF Data

# CIF generated by HEAS from Alexandria entry agm005704372
data_agm005704372
_cell_length_a     9.45178
_cell_length_b     9.45178
_cell_length_c     9.45178
_cell_angle_alpha  60.00000
_cell_angle_beta   60.00000
_cell_angle_gamma  60.00000
_cell_volume       597.07153
_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 0.73079 0.73079 0.26921 1.00000
  Na2 Na 0.26921 0.26921 0.73079 1.00000
  Na3 Na 0.73079 0.26921 0.26921 1.00000
  Na4 Na 0.26921 0.73079 0.73079 1.00000
  Na5 Na 0.73079 0.26921 0.73079 1.00000
  Na6 Na 0.26921 0.73079 0.26921 1.00000
  Tl1 Tl 0.00000 0.00000 0.00000 1.00000
  Tl2 Tl 0.50000 0.50000 0.00000 1.00000
  Tl3 Tl 0.00000 0.00000 0.50000 1.00000
  Tl4 Tl 0.50000 0.00000 0.00000 1.00000
  Tl5 Tl 0.00000 0.50000 0.50000 1.00000
  Tl6 Tl 0.50000 0.00000 0.50000 1.00000
  Tl7 Tl 0.00000 0.50000 0.00000 1.00000
  Tl8 Tl 0.50000 0.50000 0.50000 1.00000
  Pd1 Pd 0.63704 0.12099 0.12099 1.00000
  Pd2 Pd 0.36296 0.87901 0.87901 1.00000
  Pd3 Pd 0.12099 0.12099 0.63704 1.00000
  Pd4 Pd 0.12099 0.12099 0.12099 1.00000
  Pd5 Pd 0.87901 0.87901 0.36296 1.00000
  Pd6 Pd 0.87901 0.87901 0.87901 1.00000
  Pd7 Pd 0.12099 0.63704 0.12099 1.00000
  Pd8 Pd 0.87901 0.36296 0.87901 1.00000
  Pd9 Pd 0.01963 0.32679 0.32679 1.00000
  Pd10 Pd 0.98037 0.67321 0.67321 1.00000
  Pd11 Pd 0.32679 0.32679 0.01963 1.00000
  Pd12 Pd 0.32679 0.32679 0.32679 1.00000
  Pd13 Pd 0.67321 0.67321 0.98037 1.00000
  Pd14 Pd 0.67321 0.67321 0.67321 1.00000
  Pd15 Pd 0.32679 0.01963 0.32679 1.00000
  Pd16 Pd 0.67321 0.98037 0.67321 1.00000

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