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TiNbCo

Alexandria ALEX

Alex-ID: agm005647775 · Space group: C2/m (#12)

Basic Information

Formula
TiNbCo
Alex-ID
agm005647775
Elements
3
Sites
6
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
92.25
ų
Cell a
6.1124
Å
Cell b
3.0609
Å
Cell c
5.4121
Å
α angle
106.34
°
β angle
83.58
°
γ angle
75.52
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
TiNbCo
Ti
2.00 · 33.3%
Nb
2.00 · 33.3%
Co
2.00 · 33.3%

Energy & Stability

Energy above hull
0.1184
eV/atom
Formation energy
-0.1406
eV/atom
Corrected total energy
-51.0208
eV
Raw total energy
-51.0208
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0335
eV
DOS at Fermi level
5.8019
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC_51_spg12

Decomposition

TiNb17 Nb2Co TiCo

Computed at

2023-06-18 13:11:34.638355

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: agm005647775).

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 agm005647775
data_agm005647775
_cell_length_a     6.11236
_cell_length_b     3.06094
_cell_length_c     5.41209
_cell_angle_alpha  106.33731
_cell_angle_beta   83.57808
_cell_angle_gamma  75.51600
_cell_volume       92.25420
_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
  Ti1 Ti 0.36157 0.11147 0.58340 1.00000
  Ti2 Ti 0.50638 0.29356 0.09166 1.00000
  Nb1 Nb 0.06815 0.96952 0.00575 1.00000
  Nb2 Nb 0.79978 0.43558 0.66934 1.00000
  Co1 Co 0.74732 0.75585 0.25815 1.00000
  Co2 Co 0.12061 0.64925 0.41694 1.00000
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