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Ti6NbTc5

Alexandria ALEX

Alex-ID: agm006136282 · Space group: Cmmm (#65)

Basic Information

Formula
Ti6NbTc5
Alex-ID
agm006136282
Elements
3
Sites
12
Space group
Cmmm (#65)
Crystal system
orthorhombic
Volume
184.30
ų
Cell a
4.4265
Å
Cell b
6.3004
Å
Cell c
6.9696
Å
α angle
90.00
°
β angle
108.53
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ti6NbTc5
Nb
1.00 · 8.3%
Tc
5.00 · 41.7%
Ti
6.00 · 50.0%

Energy & Stability

Energy above hull
0.0465
eV/atom
Formation energy
-0.3899
eV/atom
Corrected total energy
-113.9476
eV
Raw total energy
-113.9476
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0018
eV
DOS at Fermi level
14.2090
Total magnetisation
-0.0001
μB

Additional Information

Prototype ID

AB5C6_47_spg65

Decomposition

Ti2NbTc3 TiNbTc Ti3Tc2

Computed at

2023-09-10 19:21:01.234822

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: agm006136282).

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 agm006136282
data_agm006136282
_cell_length_a     4.42654
_cell_length_b     6.30042
_cell_length_c     6.96960
_cell_angle_alpha  90.00011
_cell_angle_beta   108.52965
_cell_angle_gamma  89.99992
_cell_volume       184.29917
_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 0.00000 0.00000 1.00000
  Tc1 Tc 0.66697 0.50000 0.33456 1.00000
  Tc2 Tc 0.33702 0.99999 0.67357 1.00000
  Tc3 Tc 0.00000 0.50000 0.00000 1.00000
  Tc4 Tc 0.66298 0.00001 0.32643 1.00000
  Tc5 Tc 0.33303 0.50000 0.66544 1.00000
  Ti1 Ti 0.82917 0.74398 0.65801 1.00000
  Ti2 Ti 0.82918 0.25599 0.65801 1.00000
  Ti3 Ti 0.50000 0.26113 1.00000 1.00000
  Ti4 Ti 0.50000 0.73887 0.00000 1.00000
  Ti5 Ti 0.17082 0.74401 0.34199 1.00000
  Ti6 Ti 0.17083 0.25602 0.34199 1.00000
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