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Na4TlPd2

Alexandria ALEX

Alex-ID: agm096634839 · Space group: Pm (#6)

Basic Information

Formula
Na4TlPd2
Alex-ID
agm096634839
Elements
3
Sites
7
Space group
Pm (#6)
Crystal system
monoclinic
Volume
169.33
ų
Cell a
5.3538
Å
Cell b
3.1569
Å
Cell c
10.0197
Å
α angle
90.00
°
β angle
89.09
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Na4TlPd2
Na
4.00 · 57.1%
Tl
1.00 · 14.3%
Pd
2.00 · 28.6%

Energy & Stability

Energy above hull
0.1231
eV/atom
Formation energy
-0.0354
eV/atom
Corrected total energy
-18.2760
eV
Raw total energy
-18.2760
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
2.6553
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C4_1843_spg2

Decomposition

Na2TlPd3 NaTlPd Na

Computed at

2025-04-10 22:44:13

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: agm096634839).

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 agm096634839
data_agm096634839
_cell_length_a     5.35382
_cell_length_b     3.15689
_cell_length_c     10.01967
_cell_angle_alpha  90.00000
_cell_angle_beta   89.08717
_cell_angle_gamma  90.00000
_cell_volume       169.32525
_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 0.07836 0.00000 0.80232 1.00000
  Na2 Na 0.30248 0.50000 0.30456 1.00000
  Na3 Na 0.58473 0.50000 0.59305 1.00000
  Na4 Na 0.81869 0.00000 0.25693 1.00000
  Tl1 Tl 0.57100 0.50000 0.97709 1.00000
  Pd1 Pd 0.07025 0.50000 0.04672 1.00000
  Pd2 Pd 0.07448 0.00000 0.51932 1.00000
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