Navigation

HEAS Data Platform · Materials Science Database

Al4Tc3

Alexandria ALEX

Alex-ID: agm005486040 · Space group: P6/mmm (#191)

Basic Information

Formula
Al4Tc3
Alex-ID
agm005486040
Elements
2
Sites
7
Space group
P6/mmm (#191)
Crystal system
hexagonal
Volume
110.25
ų
Cell a
5.1489
Å
Cell b
5.1489
Å
Cell c
4.8017
Å
α angle
90.00
°
β angle
90.00
°
γ angle
120.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Al4Tc3
Al
4.00 · 57.1%
Tc
3.00 · 42.9%

Energy & Stability

Energy above hull
0.3166
eV/atom
Formation energy
-0.1375
eV/atom
Corrected total energy
-47.0423
eV
Raw total energy
-47.0423
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
3.4090
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A3B4_113_spg191

Decomposition

AlTc2 Al2Tc

Computed at

2023-03-19 09:03:29.441485

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: agm005486040).

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 agm005486040
data_agm005486040
_cell_length_a     5.14894
_cell_length_b     5.14894
_cell_length_c     4.80171
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  120.00000
_cell_volume       110.24576
_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
  Al1 Al 0.00000 0.00000 0.25084 1.00000
  Al2 Al 0.00000 0.00000 0.74916 1.00000
  Al3 Al 0.66667 0.33333 0.50000 1.00000
  Al4 Al 0.33333 0.66667 0.50000 1.00000
  Tc1 Tc 0.00000 0.50000 0.00000 1.00000
  Tc2 Tc 0.50000 0.50000 0.00000 1.00000
  Tc3 Tc 0.50000 0.00000 0.00000 1.00000
Get direct link