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Na4Tl4Pb3

Alexandria ALEX

Alex-ID: agm005693224 · Space group: Immm (#71)

Basic Information

Formula
Na4Tl4Pb3
Alex-ID
agm005693224
Elements
3
Sites
11
Space group
Immm (#71)
Crystal system
orthorhombic
Volume
320.55
ų
Cell a
3.5600
Å
Cell b
4.7286
Å
Cell c
19.2635
Å
α angle
97.08
°
β angle
95.04
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Na4Tl4Pb3
Na
4.00 · 36.4%
Tl
4.00 · 36.4%
Pb
3.00 · 27.3%

Energy & Stability

Energy above hull
0.0208
eV/atom
Formation energy
-0.1087
eV/atom
Corrected total energy
-27.0615
eV
Raw total energy
-27.0615
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0249
eV
DOS at Fermi level
4.1050
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A3B4C4_55_spg71

Decomposition

NaTl2 NaTlPb2 NaPb

Computed at

2023-07-02 01:53:24.113003

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: agm005693224).

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 agm005693224
data_agm005693224
_cell_length_a     3.56001
_cell_length_b     4.72864
_cell_length_c     19.26354
_cell_angle_alpha  97.08046
_cell_angle_beta   95.03844
_cell_angle_gamma  89.99949
_cell_volume       320.54652
_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 0.54498 0.54375 0.08975 1.00000
  Na2 Na 0.45505 0.45627 0.91024 1.00000
  Na3 Na 0.81906 0.81802 0.63655 1.00000
  Na4 Na 0.18087 0.18201 0.36344 1.00000
  Tl1 Tl 0.09182 0.08899 0.18113 1.00000
  Tl2 Tl 0.27167 0.27224 0.54475 1.00000
  Tl3 Tl 0.72823 0.72779 0.45525 1.00000
  Tl4 Tl 0.90820 0.91103 0.81888 1.00000
  Pb1 Pb 0.63281 0.63280 0.26702 1.00000
  Pb2 Pb 0.36715 0.36722 0.73297 1.00000
  Pb3 Pb 0.00002 0.00002 0.00001 1.00000
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