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Na2Tl5Pd4

Alexandria ALEX

Alex-ID: agm003365014 · Space group: C2/m (#12)

Basic Information

Formula
Na2Tl5Pd4
Alex-ID
agm003365014
Elements
3
Sites
11
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
256.08
ų
Cell a
6.4299
Å
Cell b
8.2648
Å
Cell c
6.6476
Å
α angle
99.50
°
β angle
61.08
°
γ angle
67.11
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Na2Tl5Pd4
Na
2.00 · 18.2%
Tl
5.00 · 45.5%
Pd
4.00 · 36.4%

Energy & Stability

Energy above hull
0.0989
eV/atom
Formation energy
-0.1062
eV/atom
Corrected total energy
-36.4088
eV
Raw total energy
-36.4088
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
5.1639
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B4C5_442_spg12

Decomposition

NaTl2 TlPd NaTlPd

Computed at

2022-02-05 09:56:09.671901

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: agm003365014).

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 agm003365014
data_agm003365014
_cell_length_a     6.42992
_cell_length_b     8.26481
_cell_length_c     6.64756
_cell_angle_alpha  99.49725
_cell_angle_beta   61.07724
_cell_angle_gamma  67.10809
_cell_volume       256.08119
_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 0.35773 0.74092 0.54361 1.00000
  Na2 Na 0.64227 0.25908 0.45639 1.00000
  Tl1 Tl 0.22043 0.16591 0.90312 1.00000
  Tl2 Tl 0.77957 0.83409 0.09688 1.00000
  Tl3 Tl 0.00000 0.50000 0.50000 1.00000
  Tl4 Tl 0.71053 0.16591 0.90312 1.00000
  Tl5 Tl 0.28947 0.83409 0.09688 1.00000
  Pd1 Pd 0.19950 0.12841 0.47260 1.00000
  Pd2 Pd 0.80050 0.87159 0.52740 1.00000
  Pd3 Pd 0.77363 0.48463 0.96811 1.00000
  Pd4 Pd 0.22637 0.51537 0.03189 1.00000
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