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AlTc

Alexandria ALEX

Alex-ID: agm005484511 · Space group: Cm (#8)

Basic Information

Formula
AlTc
Alex-ID
agm005484511
Elements
2
Sites
6
Space group
Cm (#8)
Crystal system
monoclinic
Volume
86.74
ų
Cell a
5.0086
Å
Cell b
5.0086
Å
Cell c
6.2637
Å
α angle
72.13
°
β angle
72.13
°
γ angle
35.67
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
AlTc
Al
3.00 · 50.0%
Tc
3.00 · 50.0%

Energy & Stability

Energy above hull
0.1108
eV/atom
Formation energy
-0.3308
eV/atom
Corrected total energy
-44.3194
eV
Raw total energy
-44.3194
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0448
eV
DOS at Fermi level
4.4128
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB_1585_spg8

Decomposition

AlTc2 Al2Tc

Computed at

2023-03-18 05:18:52.536533

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: agm005484511).

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 agm005484511
data_agm005484511
_cell_length_a     5.00860
_cell_length_b     5.00860
_cell_length_c     6.26370
_cell_angle_alpha  72.12787
_cell_angle_beta   72.12787
_cell_angle_gamma  35.67448
_cell_volume       86.74333
_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 0.68589 0.68589 0.60256 1.00000
  Al2 Al 0.37455 0.37455 0.25152 1.00000
  Al3 Al 0.36144 0.36144 0.79231 1.00000
  Tc1 Tc 0.04198 0.04198 0.93771 1.00000
  Tc2 Tc 0.01099 0.01099 0.44876 1.00000
  Tc3 Tc 0.69181 0.69181 0.13381 1.00000
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