Navigation

HEAS Data Platform · Materials Science Database

NaTaPb2

Alexandria ALEX

Alex-ID: agm002864293 · Space group: I-42d (#122)

Basic Information

Formula
NaTaPb2
Alex-ID
agm002864293
Elements
3
Sites
8
Space group
I-42d (#122)
Crystal system
tetragonal
Volume
231.81
ų
Cell a
4.8563
Å
Cell b
4.8563
Å
Cell c
10.4117
Å
α angle
76.51
°
β angle
76.51
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
NaTaPb2
Pb
4.00 · 50.0%
Na
2.00 · 25.0%
Ta
2.00 · 25.0%

Energy & Stability

Energy above hull
0.9901
eV/atom
Formation energy
0.8847
eV/atom
Corrected total energy
-34.0992
eV
Raw total energy
-34.0992
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0227
eV
DOS at Fermi level
6.2327
Total magnetisation
2.4942
μB

Additional Information

Prototype ID

ABC2_234_spg122

Decomposition

NaPb3 Ta NaPb

Computed at

2016-12-28 06:47:54

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: agm002864293).

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 agm002864293
data_agm002864293
_cell_length_a     4.85633
_cell_length_b     4.85633
_cell_length_c     10.41173
_cell_angle_alpha  76.51361
_cell_angle_beta   76.51361
_cell_angle_gamma  90.00000
_cell_volume       231.80997
_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
  Pb1 Pb 0.66234 0.12500 0.25000 1.00000
  Pb2 Pb 0.08766 0.62500 0.25000 1.00000
  Pb3 Pb 0.37500 0.33766 0.75000 1.00000
  Pb4 Pb 0.87500 0.91234 0.75000 1.00000
  Na1 Na 0.50000 0.50000 0.00000 1.00000
  Na2 Na 0.25000 0.75000 0.50000 1.00000
  Ta1 Ta 0.00000 0.00000 0.00000 1.00000
  Ta2 Ta 0.75000 0.25000 0.50000 1.00000
Get direct link