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TiAlTc2

Alexandria ALEX

Alex-ID: agm005669368 · Space group: Cmcm (#63)

Basic Information

Formula
TiAlTc2
Alex-ID
agm005669368
Elements
3
Sites
8
Space group
Cmcm (#63)
Crystal system
orthorhombic
Volume
117.05
ų
Cell a
4.4319
Å
Cell b
5.3100
Å
Cell c
5.3100
Å
α angle
69.50
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
TiAlTc2
Ti
2.00 · 25.0%
Al
2.00 · 25.0%
Tc
4.00 · 50.0%

Energy & Stability

Energy above hull
0.0720
eV/atom
Formation energy
-0.4134
eV/atom
Corrected total energy
-68.0524
eV
Raw total energy
-68.0524
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0243
eV
DOS at Fermi level
9.0717
Total magnetisation
0.0003
μB

Additional Information

Prototype ID

ABC2_452_spg38

Decomposition

TiAlTc TiAlTc4

Computed at

2023-07-14 15:08:47.011161

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: agm005669368).

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 agm005669368
data_agm005669368
_cell_length_a     4.43188
_cell_length_b     5.30999
_cell_length_c     5.30999
_cell_angle_alpha  69.50079
_cell_angle_beta   90.00259
_cell_angle_gamma  90.00259
_cell_volume       117.04833
_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 0.74996 0.86661 0.86661 1.00000
  Ti2 Ti 0.25004 0.13339 0.13339 1.00000
  Al1 Al 0.74997 0.36122 0.36122 1.00000
  Al2 Al 0.25003 0.63878 0.63878 1.00000
  Tc1 Tc 0.24998 0.63349 0.14013 1.00000
  Tc2 Tc 0.75002 0.85987 0.36651 1.00000
  Tc3 Tc 0.75002 0.36651 0.85987 1.00000
  Tc4 Tc 0.24998 0.14013 0.63349 1.00000
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