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Na3(TlPb)4

Alexandria ALEX

Alex-ID: agm003379063 · Space group: C2/m (#12)

Basic Information

Formula
Na3(TlPb)4
Alex-ID
agm003379063
Elements
3
Sites
11
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
327.02
ų
Cell a
3.5767
Å
Cell b
6.0270
Å
Cell c
16.9848
Å
α angle
69.42
°
β angle
95.85
°
γ angle
107.43
°

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
0.0198
eV/atom
Formation energy
-0.0912
eV/atom
Corrected total energy
-29.2589
eV
Raw total energy
-29.2589
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
4.6272
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A3B4C4_54_spg12

Decomposition

NaTl2 NaTlPb2

Computed at

2022-02-09 05:56:11.198168

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: agm003379063).

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 agm003379063
data_agm003379063
_cell_length_a     3.57665
_cell_length_b     6.02703
_cell_length_c     16.98479
_cell_angle_alpha  69.42084
_cell_angle_beta   95.84585
_cell_angle_gamma  107.43485
_cell_volume       327.02035
_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 0.17490 0.62276 0.72961 1.00000
  Na2 Na 0.82513 0.37729 0.27038 1.00000
  Na3 Na 0.00001 0.99995 0.00003 1.00000
  Tl1 Tl 0.44883 0.08092 0.81840 1.00000
  Tl2 Tl 0.36728 0.28257 0.45147 1.00000
  Tl3 Tl 0.63274 0.71756 0.54848 1.00000
  Tl4 Tl 0.55120 0.91905 0.18162 1.00000
  Pb1 Pb 0.73144 0.54775 0.91216 1.00000
  Pb2 Pb 0.26858 0.45218 0.08789 1.00000
  Pb3 Pb 0.09681 0.82745 0.36505 1.00000
  Pb4 Pb 0.90324 0.17265 0.63492 1.00000
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