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Ta5AlC6

Alexandria ALEX

Alex-ID: agm066475102 · Space group: C2/m (#12)

Basic Information

Formula
Ta5AlC6
Alex-ID
agm066475102
Elements
3
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
132.02
ų
Cell a
5.4443
Å
Cell b
5.4443
Å
Cell c
5.4531
Å
α angle
80.37
°
β angle
80.37
°
γ angle
119.93
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ta5AlC6
Ta
5.00 · 41.7%
Al
1.00 · 8.3%
C
6.00 · 50.0%

Energy & Stability

Energy above hull
0.0489
eV/atom
Formation energy
-0.4453
eV/atom
Corrected total energy
-123.6957
eV
Raw total energy
-123.6957
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0137
eV
DOS at Fermi level
2.8070
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB5C6_49_spg12

Decomposition

Al4C3 C TaC

Computed at

2024-10-22 04:43:22.813763

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: agm066475102).

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 agm066475102
data_agm066475102
_cell_length_a     5.44435
_cell_length_b     5.44435
_cell_length_c     5.45311
_cell_angle_alpha  80.36881
_cell_angle_beta   80.36881
_cell_angle_gamma  119.93181
_cell_volume       132.01885
_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
  Ta1 Ta 0.16374 0.83626 0.00000 1.00000
  Ta2 Ta 0.33362 0.66638 0.50000 1.00000
  Ta3 Ta 0.50000 0.50000 0.00000 1.00000
  Ta4 Ta 0.66638 0.33362 0.50000 1.00000
  Ta5 Ta 0.83626 0.16374 0.00000 1.00000
  Al1 Al 0.00000 0.00000 0.50000 1.00000
  C1 C 0.08223 0.40826 0.25273 1.00000
  C2 C 0.59174 0.91777 0.74727 1.00000
  C3 C 0.24352 0.24352 0.74325 1.00000
  C4 C 0.75648 0.75648 0.25675 1.00000
  C5 C 0.40826 0.08223 0.25273 1.00000
  C6 C 0.91777 0.59174 0.74727 1.00000
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