Navigation

HEAS Data Platform · Materials Science Database

NbTcPb2

Alexandria ALEX

Alex-ID: agm002867397 · Space group: I-42d (#122)

Basic Information

Formula
NbTcPb2
Alex-ID
agm002867397
Elements
3
Sites
8
Space group
I-42d (#122)
Crystal system
tetragonal
Volume
179.42
ų
Cell a
7.7797
Å
Cell b
7.7797
Å
Cell c
6.2490
Å
α angle
51.50
°
β angle
51.50
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
NbTcPb2
Pb
4.00 · 50.0%
Nb
2.00 · 25.0%
Tc
2.00 · 25.0%

Energy & Stability

Energy above hull
1.1492
eV/atom
Formation energy
0.9778
eV/atom
Corrected total energy
-47.8824
eV
Raw total energy
-47.8824
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0004
eV
DOS at Fermi level
8.3100
Total magnetisation
0.0016
μB

Additional Information

Prototype ID

ABC2_185_spg122

Decomposition

NbTc Pb

Computed at

2016-12-28 05:58:42

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: agm002867397).

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 agm002867397
data_agm002867397
_cell_length_a     7.77970
_cell_length_b     7.77970
_cell_length_c     6.24898
_cell_angle_alpha  51.50269
_cell_angle_beta   51.50269
_cell_angle_gamma  90.00000
_cell_volume       179.41865
_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 0.64445 0.12500 0.25000 1.00000
  Pb2 Pb 0.10555 0.62500 0.25000 1.00000
  Pb3 Pb 0.37500 0.35555 0.75000 1.00000
  Pb4 Pb 0.87500 0.89445 0.75000 1.00000
  Nb1 Nb 0.50000 0.50000 0.00000 1.00000
  Nb2 Nb 0.25000 0.75000 0.50000 1.00000
  Tc1 Tc 0.00000 0.00000 0.00000 1.00000
  Tc2 Tc 0.75000 0.25000 0.50000 1.00000
Get direct link