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NaTl12Pd7

Alexandria ALEX

Alex-ID: agm003703003 · Space group: R-3m (#166)

Alexandria Database API

Basic Information

Formula
NaTl12Pd7
Alex-ID
agm003703003
Elements
3
Sites
20
Space group
R-3m (#166)
Crystal system
trigonal
Volume
474.93
ų
Cell a
8.6985
Å
Cell b
8.6985
Å
Cell c
8.6985
Å
α angle
111.04
°
β angle
111.04
°
γ angle
111.04
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
NaTl12Pd7
Na
1.00 · 5.0%
Tl
12.00 · 60.0%
Pd
7.00 · 35.0%

Energy & Stability

Energy above hull
0.0555
eV/atom
Formation energy
-0.1029
eV/atom
Corrected total energy
-68.1214
eV
Raw total energy
-68.1214
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
10.0481
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB7C12_22_spg148

Decomposition

NaTl2 TlPd Tl

Computed at

2022-04-13 19:30:50.324747

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: agm003703003).

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 agm003703003
data_agm003703003
_cell_length_a     8.69851
_cell_length_b     8.69851
_cell_length_c     8.69851
_cell_angle_alpha  111.04105
_cell_angle_beta   111.04105
_cell_angle_gamma  111.04105
_cell_volume       474.93397
_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 0.00000 1.00000
  Tl1 Tl 0.00003 0.25138 0.74866 1.00000
  Tl2 Tl 0.74862 0.25134 0.99997 1.00000
  Tl3 Tl 0.46493 0.14830 0.46490 1.00000
  Tl4 Tl 0.85170 0.53510 0.53507 1.00000
  Tl5 Tl 0.25134 0.99997 0.74862 1.00000
  Tl6 Tl 0.53510 0.53507 0.85170 1.00000
  Tl7 Tl 0.46490 0.46493 0.14830 1.00000
  Tl8 Tl 0.74866 0.00003 0.25138 1.00000
  Tl9 Tl 0.14830 0.46490 0.46493 1.00000
  Tl10 Tl 0.53507 0.85170 0.53510 1.00000
  Tl11 Tl 0.25138 0.74866 0.00003 1.00000
  Tl12 Tl 0.99997 0.74862 0.25134 1.00000
  Pd1 Pd 0.84073 0.48956 0.84070 1.00000
  Pd2 Pd 0.51044 0.15930 0.15927 1.00000
  Pd3 Pd 0.15930 0.15927 0.51044 1.00000
  Pd4 Pd 0.50000 0.50000 0.50000 1.00000
  Pd5 Pd 0.84070 0.84073 0.48956 1.00000
  Pd6 Pd 0.48956 0.84070 0.84073 1.00000
  Pd7 Pd 0.15927 0.51044 0.15930 1.00000
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