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ScNbTc

Alexandria ALEX

Alex-ID: agm002016873 · Space group: Cm (#8)

Basic Information

Formula
ScNbTc
Alex-ID
agm002016873
Elements
3
Sites
12
Space group
Cm (#8)
Crystal system
monoclinic
Volume
214.51
ų
Cell a
5.7569
Å
Cell b
4.5071
Å
Cell c
9.9725
Å
α angle
90.00
°
β angle
124.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
ScNbTc
Sc
4.00 · 33.3%
Nb
4.00 · 33.3%
Tc
4.00 · 33.3%

Energy & Stability

Energy above hull
0.1022
eV/atom
Formation energy
-0.1543
eV/atom
Corrected total energy
-108.9205
eV
Raw total energy
-108.9205
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0934
eV
DOS at Fermi level
10.0504
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC_2427_spg74

Decomposition

ScNb5Tc6 Sc3Tc Nb2Tc

Computed at

2021-11-13 04:33:03.192885

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: agm002016873).

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 agm002016873
data_agm002016873
_cell_length_a     5.75695
_cell_length_b     4.50706
_cell_length_c     9.97246
_cell_angle_alpha  90.00000
_cell_angle_beta   124.00290
_cell_angle_gamma  90.00000
_cell_volume       214.50971
_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
  Sc1 Sc 0.31801 0.00000 0.88843 1.00000
  Sc2 Sc 0.31801 0.50000 0.38843 1.00000
  Sc3 Sc 0.14973 0.00000 0.54079 1.00000
  Sc4 Sc 0.14973 0.50000 0.04079 1.00000
  Nb1 Nb 0.69784 0.00000 0.58499 1.00000
  Nb2 Nb 0.69784 0.50000 0.08499 1.00000
  Nb3 Nb 0.52964 0.00000 0.24655 1.00000
  Nb4 Nb 0.52964 0.50000 0.74655 1.00000
  Tc1 Tc 0.81332 0.00000 0.88508 1.00000
  Tc2 Tc 0.81332 0.50000 0.38508 1.00000
  Tc3 Tc 0.97867 0.00000 0.21001 1.00000
  Tc4 Tc 0.97867 0.50000 0.71001 1.00000
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