Navigation

HEAS Data Platform · Materials Science Database

Na4Tl2CdPb2

Alexandria ALEX

Alex-ID: agm004569321 · Space group: P-1 (#2)

Basic Information

Formula
Na4Tl2CdPb2
Alex-ID
agm004569321
Elements
4
Sites
9
Space group
P-1 (#2)
Crystal system
triclinic
Volume
258.87
ų
Cell a
5.9947
Å
Cell b
7.8602
Å
Cell c
9.0538
Å
α angle
106.55
°
β angle
140.68
°
γ angle
75.66
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Na4Tl2CdPb2
Na
4.00 · 44.4%
Tl
2.00 · 22.2%
Cd
1.00 · 11.1%
Pb
2.00 · 22.2%

Energy & Stability

Energy above hull
0.0466
eV/atom
Formation energy
-0.0993
eV/atom
Corrected total energy
-19.2426
eV
Raw total energy
-19.2426
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0450
eV
DOS at Fermi level
2.9351
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C2D4_233_spg2

Decomposition

NaTl2 NaCd2 NaTl NaPb

Computed at

2022-06-19 18:45:33.369417

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: agm004569321).

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 agm004569321
data_agm004569321
_cell_length_a     5.99465
_cell_length_b     7.86020
_cell_length_c     9.05384
_cell_angle_alpha  106.54607
_cell_angle_beta   140.67962
_cell_angle_gamma  75.66330
_cell_volume       258.86761
_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 0.48698 0.77845 0.92018 1.00000
  Na2 Na 0.65232 0.66956 0.34073 1.00000
  Na3 Na 0.51302 0.22155 0.07982 1.00000
  Na4 Na 0.34768 0.33044 0.65927 1.00000
  Tl1 Tl 0.08487 0.44924 0.21209 1.00000
  Tl2 Tl 0.91513 0.55076 0.78791 1.00000
  Cd1 Cd 0.00000 0.00000 0.00000 1.00000
  Pb1 Pb 0.28117 0.88918 0.49639 1.00000
  Pb2 Pb 0.71883 0.11082 0.50361 1.00000
Get direct link