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NbAlTc

Alexandria ALEX

Alex-ID: agm005684144 · Space group: Fddd (#70)

Basic Information

Formula
NbAlTc
Alex-ID
agm005684144
Elements
3
Sites
12
Space group
Fddd (#70)
Crystal system
orthorhombic
Volume
218.11
ų
Cell a
6.4212
Å
Cell b
6.4212
Å
Cell c
7.0929
Å
α angle
101.23
°
β angle
101.23
°
γ angle
124.74
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
NbAlTc
Nb
4.00 · 33.3%
Al
4.00 · 33.3%
Tc
4.00 · 33.3%

Energy & Stability

Energy above hull
0.7738
eV/atom
Formation energy
0.3804
eV/atom
Corrected total energy
-92.1603
eV
Raw total energy
-92.1603
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0107
eV
DOS at Fermi level
11.2984
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC_7816_spg70

Decomposition

NbAl3 Al2Tc NbTc

Computed at

2023-06-16 20:43:19.168259

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: agm005684144).

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 agm005684144
data_agm005684144
_cell_length_a     6.42118
_cell_length_b     6.42118
_cell_length_c     7.09290
_cell_angle_alpha  101.22689
_cell_angle_beta   101.22687
_cell_angle_gamma  124.74166
_cell_volume       218.11123
_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
  Nb1 Nb 0.62500 0.87500 0.25000 1.00000
  Nb2 Nb 0.62500 0.37500 0.25000 1.00000
  Nb3 Nb 0.62500 0.37500 0.75000 1.00000
  Nb4 Nb 0.12500 0.37500 0.75000 1.00000
  Al1 Al 0.09783 0.09783 0.19567 1.00000
  Al2 Al 0.90217 0.90217 0.80433 1.00000
  Al3 Al 0.34783 0.84783 0.69567 1.00000
  Al4 Al 0.15217 0.65217 0.30433 1.00000
  Tc1 Tc 0.20377 0.79623 1.00000 1.00000
  Tc2 Tc 0.45377 0.54623 0.50000 1.00000
  Tc3 Tc 0.79623 0.20377 0.00000 1.00000
  Tc4 Tc 0.04623 0.95377 0.50000 1.00000
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