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Na4Tl2Pb5

Alexandria ALEX

Alex-ID: agm005642811 · Space group: P2/m (#10)

Basic Information

Formula
Na4Tl2Pb5
Alex-ID
agm005642811
Elements
3
Sites
11
Space group
P2/m (#10)
Crystal system
monoclinic
Volume
327.85
ų
Cell a
3.5599
Å
Cell b
10.2922
Å
Cell c
10.2863
Å
α angle
119.55
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Na4Tl2Pb5
Na
4.00 · 36.4%
Tl
2.00 · 18.2%
Pb
5.00 · 45.5%

Energy & Stability

Energy above hull
0.0717
eV/atom
Formation energy
-0.0676
eV/atom
Corrected total energy
-29.2937
eV
Raw total energy
-29.2937
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0104
eV
DOS at Fermi level
5.2695
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B4C5_107_spg65

Decomposition

NaTl2 NaTlPb2 NaPb

Computed at

2023-06-22 05:16:01.850811

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: agm005642811).

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 agm005642811
data_agm005642811
_cell_length_a     3.55987
_cell_length_b     10.29220
_cell_length_c     10.28635
_cell_angle_alpha  119.55228
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       327.85077
_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 0.50000 0.74926 0.51498 1.00000
  Na2 Na 0.50000 0.22972 0.99869 1.00000
  Na3 Na 0.50000 0.25074 0.48502 1.00000
  Na4 Na 0.50000 0.77028 0.00131 1.00000
  Tl1 Tl 0.00000 0.13481 0.67932 1.00000
  Tl2 Tl 0.00000 0.86519 0.32068 1.00000
  Pb1 Pb 0.00000 0.44144 0.31428 1.00000
  Pb2 Pb 0.00000 0.08465 0.17695 1.00000
  Pb3 Pb 0.00000 0.50000 0.00000 1.00000
  Pb4 Pb 0.00000 0.91535 0.82305 1.00000
  Pb5 Pb 0.00000 0.55856 0.68572 1.00000
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