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Na3(TlPb)4

Alexandria ALEX

Alex-ID: agm005703549 · Space group: C2/m (#12)

Basic Information

Formula
Na3(TlPb)4
Alex-ID
agm005703549
Elements
3
Sites
11
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
327.15
ų
Cell a
3.4817
Å
Cell b
5.0556
Å
Cell c
18.8066
Å
α angle
98.02
°
β angle
93.62
°
γ angle
89.59
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Na3(TlPb)4
Na
3.00 · 27.3%
Tl
4.00 · 36.4%
Pb
4.00 · 36.4%

Energy & Stability

Energy above hull
0.0261
eV/atom
Formation energy
-0.0850
eV/atom
Corrected total energy
-29.1900
eV
Raw total energy
-29.1900
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
5.3365
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A3B4C4_55_spg71

Decomposition

NaTl2 NaTlPb2

Computed at

2023-06-29 21:33:12.933371

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: agm005703549).

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 agm005703549
data_agm005703549
_cell_length_a     3.48173
_cell_length_b     5.05558
_cell_length_c     18.80656
_cell_angle_alpha  98.01891
_cell_angle_beta   93.61915
_cell_angle_gamma  89.59089
_cell_volume       327.14536
_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 0.64144 0.63665 0.27134 1.00000
  Na2 Na 0.35852 0.36337 0.72866 1.00000
  Na3 Na 0.00002 0.00001 1.00000 1.00000
  Tl1 Tl 0.09408 0.09191 0.18036 1.00000
  Tl2 Tl 0.27238 0.27354 0.54774 1.00000
  Tl3 Tl 0.72754 0.72650 0.45227 1.00000
  Tl4 Tl 0.90590 0.90812 0.81964 1.00000
  Pb1 Pb 0.53794 0.54489 0.09036 1.00000
  Pb2 Pb 0.46207 0.45513 0.90962 1.00000
  Pb3 Pb 0.81751 0.81809 0.63614 1.00000
  Pb4 Pb 0.18244 0.18194 0.36387 1.00000
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