Navigation

HEAS Data Platform · Materials Science Database

Na4Tl3Pb4

Alexandria ALEX

Alex-ID: agm005697006 · Space group: Immm (#71)

Basic Information

Formula
Na4Tl3Pb4
Alex-ID
agm005697006
Elements
3
Sites
11
Space group
Immm (#71)
Crystal system
orthorhombic
Volume
327.53
ų
Cell a
3.5380
Å
Cell b
4.9077
Å
Cell c
19.0886
Å
α angle
97.37
°
β angle
94.79
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Na4Tl3Pb4
Na
4.00 · 36.4%
Tl
3.00 · 27.3%
Pb
4.00 · 36.4%

Energy & Stability

Energy above hull
0.0440
eV/atom
Formation energy
-0.0904
eV/atom
Corrected total energy
-28.2023
eV
Raw total energy
-28.2023
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
6.1031
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A3B4C4_55_spg71

Decomposition

NaTl2 NaTlPb2 NaPb

Computed at

2023-07-02 01:42:56.343433

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: agm005697006).

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 agm005697006
data_agm005697006
_cell_length_a     3.53799
_cell_length_b     4.90770
_cell_length_c     19.08857
_cell_angle_alpha  97.37449
_cell_angle_beta   94.79443
_cell_angle_gamma  89.99956
_cell_volume       327.53105
_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 0.09222 0.08996 0.18241 1.00000
  Na2 Na 0.27435 0.27497 0.55013 1.00000
  Na3 Na 0.72554 0.72506 0.44987 1.00000
  Na4 Na 0.90780 0.91007 0.81759 1.00000
  Tl1 Tl 0.63638 0.63613 0.27318 1.00000
  Tl2 Tl 0.36358 0.36390 0.72681 1.00000
  Tl3 Tl 0.00002 0.00002 0.00000 1.00000
  Pb1 Pb 0.54484 0.54472 0.09046 1.00000
  Pb2 Pb 0.45519 0.45531 0.90954 1.00000
  Pb3 Pb 0.82013 0.81900 0.63758 1.00000
  Pb4 Pb 0.17980 0.18102 0.36242 1.00000
Get direct link