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AlTc2

Alexandria ALEX

Alex-ID: agm005484512 · Space group: C2/m (#12)

Basic Information

Formula
AlTc2
Alex-ID
agm005484512
Elements
2
Sites
6
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
87.25
ų
Cell a
5.4558
Å
Cell b
5.4558
Å
Cell c
6.0079
Å
α angle
75.24
°
β angle
75.24
°
γ angle
30.39
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
AlTc2
Al
2.00 · 33.3%
Tc
4.00 · 66.7%

Energy & Stability

Energy above hull
0.1706
eV/atom
Formation energy
-0.2421
eV/atom
Corrected total energy
-50.4075
eV
Raw total energy
-50.4075
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0784
eV
DOS at Fermi level
3.5737
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2_2455_spg12

Decomposition

AlTc2

Computed at

2023-03-18 05:18:03.832961

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: agm005484512).

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 agm005484512
data_agm005484512
_cell_length_a     5.45577
_cell_length_b     5.45577
_cell_length_c     6.00794
_cell_angle_alpha  75.23587
_cell_angle_beta   75.23587
_cell_angle_gamma  30.38770
_cell_volume       87.24952
_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 0.14475 0.14475 0.45587 1.00000
  Al2 Al 0.85525 0.85525 0.54413 1.00000
  Tc1 Tc 0.47628 0.47628 0.80111 1.00000
  Tc2 Tc 0.81349 0.81349 0.12358 1.00000
  Tc3 Tc 0.52372 0.52372 0.19889 1.00000
  Tc4 Tc 0.18651 0.18651 0.87642 1.00000
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