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TaAlC

Alexandria ALEX

Alex-ID: agm002043777 · Space group: Cm (#8)

Alexandria Database API

Basic Information

Formula
TaAlC
Alex-ID
agm002043777
Elements
3
Sites
12
Space group
Cm (#8)
Crystal system
monoclinic
Volume
162.94
ų
Cell a
10.0252
Å
Cell b
3.1249
Å
Cell c
5.3711
Å
α angle
90.00
°
β angle
104.45
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
TaAlC
C
4.00 · 33.3%
Al
4.00 · 33.3%
Ta
4.00 · 33.3%

Energy & Stability

Energy above hull
0.2588
eV/atom
Formation energy
-0.1549
eV/atom
Corrected total energy
-101.1476
eV
Raw total energy
-101.1476
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0329
eV
DOS at Fermi level
4.7774
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC_4061_spg8

Decomposition

Ta4AlC3 TaAl3 Al4C3

Computed at

2021-10-06 10:34:21

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: agm002043777).

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 agm002043777
data_agm002043777
_cell_length_a     10.02516
_cell_length_b     3.12490
_cell_length_c     5.37113
_cell_angle_alpha  90.00000
_cell_angle_beta   104.44589
_cell_angle_gamma  90.00000
_cell_volume       162.94487
_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
  C1 C 0.34953 0.00000 0.88653 1.00000
  C2 C 0.34953 0.50000 0.38653 1.00000
  C3 C 0.87790 0.00000 0.66657 1.00000
  C4 C 0.87790 0.50000 0.16657 1.00000
  Al1 Al 0.24925 0.00000 0.17369 1.00000
  Al2 Al 0.24925 0.50000 0.67369 1.00000
  Al3 Al 0.97759 0.00000 0.04665 1.00000
  Al4 Al 0.97759 0.50000 0.54665 1.00000
  Ta1 Ta 0.48804 0.00000 0.62396 1.00000
  Ta2 Ta 0.48804 0.50000 0.12396 1.00000
  Ta3 Ta 0.73918 0.00000 0.27244 1.00000
  Ta4 Ta 0.73918 0.50000 0.77244 1.00000
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