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Al13Tc2

Alexandria ALEX

Alex-ID: agm003286133 · Space group: P-1 (#2)

Basic Information

Formula
Al13Tc2
Alex-ID
agm003286133
Elements
2
Sites
15
Space group
P-1 (#2)
Crystal system
triclinic
Volume
257.68
ų
Cell a
5.1564
Å
Cell b
7.1944
Å
Cell c
8.6683
Å
α angle
126.64
°
β angle
87.02
°
γ angle
92.01
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Al13Tc2
Tc
2.00 · 13.3%
Al
13.00 · 86.7%

Energy & Stability

Energy above hull
0.1115
eV/atom
Formation energy
-0.1479
eV/atom
Corrected total energy
-71.6428
eV
Raw total energy
-71.6428
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
4.9453
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B13_15_spg2

Decomposition

Al12Tc Al4Tc

Computed at

2022-01-13 16:51:53

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: agm003286133).

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 agm003286133
data_agm003286133
_cell_length_a     5.15643
_cell_length_b     7.19444
_cell_length_c     8.66830
_cell_angle_alpha  126.63887
_cell_angle_beta   87.01955
_cell_angle_gamma  92.00990
_cell_volume       257.68206
_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 0.73760 0.81155 0.71002 1.00000
  Tc2 Tc 0.26240 0.18845 0.28998 1.00000
  Al1 Al 0.76273 0.58566 0.09947 1.00000
  Al2 Al 0.23727 0.41434 0.90053 1.00000
  Al3 Al 0.00000 0.00000 0.00000 1.00000
  Al4 Al 0.23601 0.92923 0.68314 1.00000
  Al5 Al 0.76399 0.07077 0.31686 1.00000
  Al6 Al 0.00808 0.47535 0.64352 1.00000
  Al7 Al 0.99192 0.52465 0.35648 1.00000
  Al8 Al 0.49739 0.57538 0.38613 1.00000
  Al9 Al 0.50261 0.42462 0.61387 1.00000
  Al10 Al 0.48855 0.80487 0.97956 1.00000
  Al11 Al 0.51145 0.19513 0.02044 1.00000
  Al12 Al 0.76508 0.17310 0.71707 1.00000
  Al13 Al 0.23492 0.82690 0.28293 1.00000
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