Navigation

HEAS Data Platform · Materials Science Database

AlTc

Alexandria ALEX

Alex-ID: agm004011908 · Space group: P-3m1 (#164)

Basic Information

Formula
AlTc
Alex-ID
agm004011908
Elements
2
Sites
4
Space group
P-3m1 (#164)
Crystal system
trigonal
Volume
60.07
ų
Cell a
2.8234
Å
Cell b
2.8234
Å
Cell c
8.7013
Å
α angle
90.00
°
β angle
90.00
°
γ angle
120.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
AlTc
Tc
2.00 · 50.0%
Al
2.00 · 50.0%

Energy & Stability

Energy above hull
0.3051
eV/atom
Formation energy
-0.1366
eV/atom
Corrected total energy
-28.7694
eV
Raw total energy
-28.7694
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0404
eV
DOS at Fermi level
3.6544
Total magnetisation
0.0001
μB

Additional Information

Prototype ID

AB_1_spg164

Decomposition

AlTc2 Al2Tc

Computed at

2022-04-30 23:19:10

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: agm004011908).

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 agm004011908
data_agm004011908
_cell_length_a     2.82342
_cell_length_b     2.82342
_cell_length_c     8.70130
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  120.00000
_cell_volume       60.07127
_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
  Tc1 Tc 0.00000 0.00000 0.50716 1.00000
  Tc2 Tc 0.66667 0.33333 0.74284 1.00000
  Al1 Al 0.00000 0.00000 0.98975 1.00000
  Al2 Al 0.66667 0.33333 0.26025 1.00000
Get direct link