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Ti(Tc3B2)2

Alexandria ALEX

Alex-ID: agm003661322 · Space group: I-42m (#121)

Basic Information

Formula
Ti(Tc3B2)2
Alex-ID
agm003661322
Elements
3
Sites
11
Space group
I-42m (#121)
Crystal system
tetragonal
Volume
127.02
ų
Cell a
5.6724
Å
Cell b
5.6724
Å
Cell c
5.6724
Å
α angle
88.25
°
β angle
121.01
°
γ angle
121.01
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ti(Tc3B2)2
Ti
1.00 · 9.1%
Tc
6.00 · 54.5%
B
4.00 · 36.4%

Energy & Stability

Energy above hull
0.1823
eV/atom
Formation energy
-0.2961
eV/atom
Corrected total energy
-100.0575
eV
Raw total energy
-100.0575
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0001
eV
DOS at Fermi level
5.0635
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB4C6_23_spg121

Decomposition

Ti3Tc5 Tc7B3 TiB2

Computed at

2022-04-08 10:26:29.530297

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: agm003661322).

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 agm003661322
data_agm003661322
_cell_length_a     5.67242
_cell_length_b     5.67242
_cell_length_c     5.67242
_cell_angle_alpha  88.25298
_cell_angle_beta   121.01372
_cell_angle_gamma  121.01372
_cell_volume       127.01773
_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 0.00000 0.00000 0.00000 1.00000
  Tc1 Tc 1.00000 0.91796 0.54198 1.00000
  Tc2 Tc 1.00000 0.54198 0.91796 1.00000
  Tc3 Tc 0.62402 0.08204 0.08204 1.00000
  Tc4 Tc 0.50000 0.00000 0.50000 1.00000
  Tc5 Tc 0.37598 0.45802 0.45802 1.00000
  Tc6 Tc 0.50000 0.50000 0.00000 1.00000
  B1 B 1.00000 0.29906 0.58532 1.00000
  B2 B 0.71374 0.41468 0.41468 1.00000
  B3 B 1.00000 0.58532 0.29906 1.00000
  B4 B 0.28626 0.70094 0.70094 1.00000
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