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AlTc5

Alexandria ALEX

Alex-ID: agm005484510 · Space group: Cm (#8)

Basic Information

Formula
AlTc5
Alex-ID
agm005484510
Elements
2
Sites
6
Space group
Cm (#8)
Crystal system
monoclinic
Volume
87.04
ų
Cell a
5.0954
Å
Cell b
5.0954
Å
Cell c
6.4099
Å
α angle
73.46
°
β angle
73.46
°
γ angle
33.21
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
AlTc5
Al
1.00 · 16.7%
Tc
5.00 · 83.3%

Energy & Stability

Energy above hull
0.1094
eV/atom
Formation energy
-0.0969
eV/atom
Corrected total energy
-56.1569
eV
Raw total energy
-56.1569
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0046
eV
DOS at Fermi level
4.7034
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB5_2_spg8

Decomposition

AlTc2 Tc

Computed at

2023-03-18 05:21:15.294204

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: agm005484510).

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 agm005484510
data_agm005484510
_cell_length_a     5.09541
_cell_length_b     5.09541
_cell_length_c     6.40987
_cell_angle_alpha  73.45827
_cell_angle_beta   73.45827
_cell_angle_gamma  33.21299
_cell_volume       87.04136
_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 0.99397 0.99397 0.02155 1.00000
  Tc1 Tc 0.32259 0.32259 0.35087 1.00000
  Tc2 Tc 0.65527 0.65527 0.68750 1.00000
  Tc3 Tc 0.62486 0.62486 0.25867 1.00000
  Tc4 Tc 0.94330 0.94330 0.59107 1.00000
  Tc5 Tc 0.29334 0.29334 0.92366 1.00000
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