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NbTcB

Alexandria ALEX

Alex-ID: agm005674173 · Space group: Pmma (#51)

Basic Information

Formula
NbTcB
Alex-ID
agm005674173
Elements
3
Sites
18
Space group
Pmma (#51)
Crystal system
orthorhombic
Volume
227.25
ų
Cell a
3.1826
Å
Cell b
6.4632
Å
Cell c
11.0477
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
NbTcB
Nb
6.00 · 33.3%
Tc
6.00 · 33.3%
B
6.00 · 33.3%

Energy & Stability

Energy above hull
0.0000
eV/atom
Formation energy
-0.5633
eV/atom
Corrected total energy
-172.8178
eV
Raw total energy
-172.8178
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
9.8467
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC_337_spg51

Decomposition

NbTcB

Computed at

2023-06-16 21:52:30.414838

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: agm005674173).

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 agm005674173
data_agm005674173
_cell_length_a     3.18257
_cell_length_b     6.46324
_cell_length_c     11.04773
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       227.24869
_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 0.00000 0.22850 0.95409 1.00000
  Nb2 Nb 0.00000 0.77150 0.04591 1.00000
  Nb3 Nb 0.00000 0.22850 0.54591 1.00000
  Nb4 Nb 0.00000 0.77150 0.45409 1.00000
  Nb5 Nb 0.00000 0.14521 0.25000 1.00000
  Nb6 Nb 0.00000 0.85479 0.75000 1.00000
  Tc1 Tc 0.50000 0.42360 0.12248 1.00000
  Tc2 Tc 0.50000 0.57640 0.87752 1.00000
  Tc3 Tc 0.50000 0.42360 0.37752 1.00000
  Tc4 Tc 0.50000 0.57640 0.62248 1.00000
  Tc5 Tc 0.50000 0.80099 0.25000 1.00000
  Tc6 Tc 0.50000 0.19901 0.75000 1.00000
  B1 B 0.50000 0.05221 0.08536 1.00000
  B2 B 0.50000 0.94779 0.91464 1.00000
  B3 B 0.50000 0.05221 0.41464 1.00000
  B4 B 0.50000 0.94779 0.58536 1.00000
  B5 B 0.00000 0.54756 0.25000 1.00000
  B6 B 0.00000 0.45244 0.75000 1.00000
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