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Na2Tl3Pd5

Alexandria ALEX

Alex-ID: agm005605885 · Space group: C2/c (#15)

Basic Information

Formula
Na2Tl3Pd5
Alex-ID
agm005605885
Elements
3
Sites
20
Space group
C2/c (#15)
Crystal system
monoclinic
Volume
389.88
ų
Cell a
5.7979
Å
Cell b
8.3731
Å
Cell c
8.3731
Å
α angle
105.98
°
β angle
92.35
°
γ angle
92.35
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Na2Tl3Pd5
Na
4.00 · 20.0%
Tl
6.00 · 30.0%
Pd
10.00 · 50.0%

Energy & Stability

Energy above hull
0.0686
eV/atom
Formation energy
-0.1724
eV/atom
Corrected total energy
-74.8510
eV
Raw total energy
-74.8510
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0044
eV
DOS at Fermi level
7.7265
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B3C5_98_spg15

Decomposition

Na2TlPd3 NaTlPd Tl2Pd3

Computed at

2023-06-24 21:25:22.383053

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: agm005605885).

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 agm005605885
data_agm005605885
_cell_length_a     5.79793
_cell_length_b     8.37310
_cell_length_c     8.37312
_cell_angle_alpha  105.97697
_cell_angle_beta   92.34551
_cell_angle_gamma  92.34554
_cell_volume       389.88076
_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 0.89323 0.61768 0.13457 1.00000
  Na2 Na 0.39323 0.13457 0.61769 1.00000
  Na3 Na 0.10677 0.38232 0.86543 1.00000
  Na4 Na 0.60677 0.86543 0.38231 1.00000
  Tl1 Tl 0.60041 0.49858 0.78223 1.00000
  Tl2 Tl 0.10041 0.78223 0.49858 1.00000
  Tl3 Tl 0.39959 0.50142 0.21777 1.00000
  Tl4 Tl 0.89959 0.21777 0.50142 1.00000
  Tl5 Tl 0.25000 0.04489 0.95512 1.00000
  Tl6 Tl 0.75000 0.95511 0.04488 1.00000
  Pd1 Pd 0.63722 0.27100 0.96718 1.00000
  Pd2 Pd 0.13722 0.96718 0.27100 1.00000
  Pd3 Pd 0.36278 0.72900 0.03282 1.00000
  Pd4 Pd 0.86278 0.03283 0.72900 1.00000
  Pd5 Pd 0.99104 0.71823 0.79567 1.00000
  Pd6 Pd 0.00896 0.28177 0.20433 1.00000
  Pd7 Pd 0.75000 0.52846 0.47154 1.00000
  Pd8 Pd 0.25000 0.47154 0.52846 1.00000
  Pd9 Pd 0.50897 0.20433 0.28177 1.00000
  Pd10 Pd 0.49103 0.79567 0.71823 1.00000
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