Navigation

HEAS Data Platform · Materials Science Database

CaTi2Al3

Alexandria ALEX

Alex-ID: agm071687461 · Space group: P6/mmm (#191)

Basic Information

Formula
CaTi2Al3
Alex-ID
agm071687461
Elements
3
Sites
6
Space group
P6/mmm (#191)
Crystal system
hexagonal
Volume
121.81
ų
Cell a
5.6247
Å
Cell b
5.6247
Å
Cell c
4.4461
Å
α angle
90.00
°
β angle
90.00
°
γ angle
120.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CaTi2Al3
Ca
1.00 · 16.7%
Ti
2.00 · 33.3%
Al
3.00 · 50.0%

Energy & Stability

Energy above hull
0.1339
eV/atom
Formation energy
-0.2234
eV/atom
Corrected total energy
-30.3689
eV
Raw total energy
-30.3689
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
3.8606
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3_659_spg191

Decomposition

TiAl Ca8Al3 TiAl2

Computed at

2025-04-13 18:34:00

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: agm071687461).

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 agm071687461
data_agm071687461
_cell_length_a     5.62466
_cell_length_b     5.62466
_cell_length_c     4.44607
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  120.00000
_cell_volume       121.81476
_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
  Ca1 Ca 0.00000 0.00000 0.00000 1.00000
  Ti1 Ti 0.66667 0.33333 0.00000 1.00000
  Ti2 Ti 0.33333 0.66667 0.00000 1.00000
  Al1 Al 0.50000 0.50000 0.50000 1.00000
  Al2 Al 0.00000 0.50000 0.50000 1.00000
  Al3 Al 0.50000 0.00000 0.50000 1.00000
Get direct link