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Al2GaTc

Alexandria ALEX

Alex-ID: agm005687501 · Space group: P6_3/mmc (#194)

Basic Information

Formula
Al2GaTc
Alex-ID
agm005687501
Elements
3
Sites
8
Space group
P6_3/mmc (#194)
Crystal system
hexagonal
Volume
128.63
ų
Cell a
4.4092
Å
Cell b
4.4091
Å
Cell c
7.6405
Å
α angle
90.00
°
β angle
90.00
°
γ angle
120.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Al2GaTc
Al
4.00 · 50.0%
Ga
2.00 · 25.0%
Tc
2.00 · 25.0%

Energy & Stability

Energy above hull
0.6355
eV/atom
Formation energy
0.2742
eV/atom
Corrected total energy
-39.5793
eV
Raw total energy
-39.5793
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0582
eV
DOS at Fermi level
6.1317
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2_8791_spg194

Decomposition

Al2Tc Al4Tc Ga4Tc

Computed at

2023-07-11 18:16:51.637025

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: agm005687501).

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 agm005687501
data_agm005687501
_cell_length_a     4.40921
_cell_length_b     4.40906
_cell_length_c     7.64053
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  120.00116
_cell_volume       128.63399
_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 0.66669 0.33338 0.58460 1.00000
  Al2 Al 0.33331 0.66662 0.08460 1.00000
  Al3 Al 0.33331 0.66662 0.41540 1.00000
  Al4 Al 0.66669 0.33338 0.91540 1.00000
  Ga1 Ga 0.66663 0.33326 0.25000 1.00000
  Ga2 Ga 0.33337 0.66674 0.75000 1.00000
  Tc1 Tc 0.99997 0.99993 0.25000 1.00000
  Tc2 Tc 0.00003 0.00007 0.75000 1.00000
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