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Th2TiAl3

Alexandria ALEX

Alex-ID: agm033481683 · Space group: P6_3/mmc (#194)

Basic Information

Formula
Th2TiAl3
Alex-ID
agm033481683
Elements
3
Sites
12
Space group
P6_3/mmc (#194)
Crystal system
hexagonal
Volume
261.92
ų
Cell a
5.7019
Å
Cell b
5.7019
Å
Cell c
9.3027
Å
α angle
90.00
°
β angle
90.00
°
γ angle
120.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Th2TiAl3
Th
4.00 · 33.3%
Ti
2.00 · 16.7%
Al
6.00 · 50.0%

Energy & Stability

Energy above hull
0.0000
eV/atom
Formation energy
-0.3821
eV/atom
Corrected total energy
-72.5374
eV
Raw total energy
-72.5374
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0027
eV
DOS at Fermi level
8.1493
Total magnetisation
-0.0001
μB

Additional Information

Prototype ID

AB2C3_2240_spg63

Decomposition

Th2TiAl3

Computed at

2025-04-13 12:29:39

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: agm033481683).

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 agm033481683
data_agm033481683
_cell_length_a     5.70186
_cell_length_b     5.70186
_cell_length_c     9.30269
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  120.00000
_cell_volume       261.92181
_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
  Th1 Th 0.66667 0.33333 0.44977 1.00000
  Th2 Th 0.33333 0.66667 0.55023 1.00000
  Th3 Th 0.33333 0.66667 0.94977 1.00000
  Th4 Th 0.66667 0.33333 0.05023 1.00000
  Ti1 Ti 0.00000 0.00000 0.50000 1.00000
  Ti2 Ti 0.00000 0.00000 0.00000 1.00000
  Al1 Al 0.16650 0.33300 0.25000 1.00000
  Al2 Al 0.33300 0.16650 0.75000 1.00000
  Al3 Al 0.83350 0.66700 0.75000 1.00000
  Al4 Al 0.16650 0.83350 0.25000 1.00000
  Al5 Al 0.83350 0.16650 0.75000 1.00000
  Al6 Al 0.66700 0.83350 0.25000 1.00000
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