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Nb2TcPb2

Alexandria ALEX

Alex-ID: agm003003117 · Space group: P4/mbm (#127)

Alexandria Database API

Basic Information

Formula
Nb2TcPb2
Alex-ID
agm003003117
Elements
3
Sites
10
Space group
P4/mbm (#127)
Crystal system
tetragonal
Volume
218.26
ų
Cell a
6.7105
Å
Cell b
6.7105
Å
Cell c
4.8470
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Nb2TcPb2
Pb
4.00 · 40.0%
Nb
4.00 · 40.0%
Tc
2.00 · 20.0%

Energy & Stability

Energy above hull
0.7092
eV/atom
Formation energy
0.5437
eV/atom
Corrected total energy
-70.4069
eV
Raw total energy
-70.4069
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
7.0107
Total magnetisation
-0.0001
μB

Additional Information

Prototype ID

AB2C2_282_spg51

Decomposition

Nb2Tc Pb

Computed at

2023-03-26 08:33:49.947877

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: agm003003117).

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 agm003003117
data_agm003003117
_cell_length_a     6.71047
_cell_length_b     6.71047
_cell_length_c     4.84704
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       218.26448
_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 0.17577 0.67577 0.50000 1.00000
  Pb2 Pb 0.67577 0.82423 0.50000 1.00000
  Pb3 Pb 0.82423 0.32423 0.50000 1.00000
  Pb4 Pb 0.32423 0.17577 0.50000 1.00000
  Nb1 Nb 0.35419 0.85419 0.00000 1.00000
  Nb2 Nb 0.85419 0.64581 0.00000 1.00000
  Nb3 Nb 0.64581 0.14581 0.00000 1.00000
  Nb4 Nb 0.14581 0.35419 0.00000 1.00000
  Tc1 Tc 0.00000 0.00000 0.00000 1.00000
  Tc2 Tc 0.50000 0.50000 0.00000 1.00000
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