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Ti4Tc

Alexandria ALEX

Alex-ID: agm010170174 · Space group: R-3m (#166)

Basic Information

Formula
Ti4Tc
Alex-ID
agm010170174
Elements
2
Sites
5
Space group
R-3m (#166)
Crystal system
trigonal
Volume
81.51
ų
Cell a
5.3005
Å
Cell b
5.3005
Å
Cell c
5.3005
Å
α angle
50.43
°
β angle
50.43
°
γ angle
50.43
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ti4Tc
Ti
4.00 · 80.0%
Tc
1.00 · 20.0%

Energy & Stability

Energy above hull
0.0058
eV/atom
Formation energy
-0.2342
eV/atom
Corrected total energy
-43.1169
eV
Raw total energy
-43.1169
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
5.8412
Total magnetisation
-0.0005
μB

Additional Information

Prototype ID

AB4_221_spg2

Decomposition

Ti3Tc Ti

Computed at

2025-04-15 03:11:01

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: agm010170174).

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 agm010170174
data_agm010170174
_cell_length_a     5.30055
_cell_length_b     5.30055
_cell_length_c     5.30055
_cell_angle_alpha  50.42789
_cell_angle_beta   50.42789
_cell_angle_gamma  50.42789
_cell_volume       81.51065
_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 0.81929 0.81929 0.81929 1.00000
  Ti2 Ti 0.18071 0.18071 0.18071 1.00000
  Ti3 Ti 0.60274 0.60274 0.60274 1.00000
  Ti4 Ti 0.39726 0.39726 0.39726 1.00000
  Tc1 Tc 0.00000 0.00000 0.00000 1.00000
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