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Al5Tc3

Alexandria ALEX

Alex-ID: agm005523554 · Space group: I4/mcm (#140)

Basic Information

Formula
Al5Tc3
Alex-ID
agm005523554
Elements
2
Sites
16
Space group
I4/mcm (#140)
Crystal system
tetragonal
Volume
239.18
ų
Cell a
7.4232
Å
Cell b
7.4232
Å
Cell c
7.3467
Å
α angle
96.34
°
β angle
96.34
°
γ angle
141.21
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Al5Tc3
Tc
6.00 · 37.5%
Al
10.00 · 62.5%

Energy & Stability

Energy above hull
0.3087
eV/atom
Formation energy
-0.1547
eV/atom
Corrected total energy
-102.1261
eV
Raw total energy
-102.1260
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0054
eV
DOS at Fermi level
12.8470
Total magnetisation
-0.0001
μB

Additional Information

Prototype ID

A3B5_424_spg8

Decomposition

AlTc2 Al2Tc

Computed at

2023-08-03 06:32:21

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: agm005523554).

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 agm005523554
data_agm005523554
_cell_length_a     7.42318
_cell_length_b     7.42317
_cell_length_c     7.34670
_cell_angle_alpha  96.33525
_cell_angle_beta   96.33528
_cell_angle_gamma  141.21294
_cell_volume       239.18422
_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 0.75047 0.74923 0.00000 1.00000
  Tc2 Tc 0.24915 0.25055 0.00000 1.00000
  Tc3 Tc 0.31980 0.17960 0.50000 1.00000
  Tc4 Tc 0.67904 0.82034 0.50000 1.00000
  Tc5 Tc 0.17364 0.67433 0.85736 1.00000
  Tc6 Tc 0.82536 0.32605 0.14264 1.00000
  Al1 Al 0.24938 0.74972 0.49992 1.00000
  Al2 Al 0.74983 0.25017 0.50008 1.00000
  Al3 Al 0.75880 0.06467 0.83010 1.00000
  Al4 Al 0.24075 0.93554 0.17033 1.00000
  Al5 Al 0.73809 0.56696 0.30496 1.00000
  Al6 Al 0.26101 0.43316 0.69525 1.00000
  Al7 Al 0.56412 0.25891 0.82967 1.00000
  Al8 Al 0.43499 0.74087 0.16990 1.00000
  Al9 Al 0.06636 0.23850 0.30476 1.00000
  Al10 Al 0.93256 0.76144 0.69504 1.00000
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