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NbTc

Alexandria ALEX

Alex-ID: agm004461069 · Space group: Pnma (#62)

Basic Information

Formula
NbTc
Alex-ID
agm004461069
Elements
2
Sites
16
Space group
Pnma (#62)
Crystal system
orthorhombic
Volume
264.82
ų
Cell a
10.5032
Å
Cell b
4.7297
Å
Cell c
5.3308
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
NbTc
Nb
8.00 · 50.0%
Tc
8.00 · 50.0%

Energy & Stability

Energy above hull
0.3125
eV/atom
Formation energy
-0.0302
eV/atom
Corrected total energy
-163.9699
eV
Raw total energy
-163.9699
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0123
eV
DOS at Fermi level
15.9107
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB_1733_spg59

Decomposition

NbTc

Computed at

2022-05-30 09:55:12.270214

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: agm004461069).

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 agm004461069
data_agm004461069
_cell_length_a     10.50320
_cell_length_b     4.72969
_cell_length_c     5.33075
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       264.81503
_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 0.56652 0.25000 0.08804 1.00000
  Nb2 Nb 0.06652 0.25000 0.41196 1.00000
  Nb3 Nb 0.43348 0.75000 0.91196 1.00000
  Nb4 Nb 0.93348 0.75000 0.58804 1.00000
  Nb5 Nb 0.31240 0.25000 0.73979 1.00000
  Nb6 Nb 0.81240 0.25000 0.76021 1.00000
  Nb7 Nb 0.68760 0.75000 0.26021 1.00000
  Nb8 Nb 0.18760 0.75000 0.23979 1.00000
  Tc1 Tc 0.56886 0.25000 0.58769 1.00000
  Tc2 Tc 0.06886 0.25000 0.91231 1.00000
  Tc3 Tc 0.43114 0.75000 0.41231 1.00000
  Tc4 Tc 0.93114 0.75000 0.08769 1.00000
  Tc5 Tc 0.32789 0.25000 0.23732 1.00000
  Tc6 Tc 0.82789 0.25000 0.26268 1.00000
  Tc7 Tc 0.67211 0.75000 0.76268 1.00000
  Tc8 Tc 0.17211 0.75000 0.73732 1.00000
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