Navigation

HEAS Data Platform · Materials Science Database

Ta(AlCr)2

Alexandria ALEX

Alex-ID: agm002953326 · Space group: P4/mbm (#127)

Alexandria Database API

Basic Information

Formula
Ta(AlCr)2
Alex-ID
agm002953326
Elements
3
Sites
10
Space group
P4/mbm (#127)
Crystal system
tetragonal
Volume
146.98
ų
Cell a
7.0979
Å
Cell b
7.0979
Å
Cell c
2.9173
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ta(AlCr)2
Cr
4.00 · 40.0%
Al
4.00 · 40.0%
Ta
2.00 · 20.0%

Energy & Stability

Energy above hull
0.2813
eV/atom
Formation energy
0.0575
eV/atom
Corrected total energy
-76.6063
eV
Raw total energy
-76.6063
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
11.1700
Total magnetisation
5.3919
μB

Additional Information

Prototype ID

AB2C2_3_spg127

Decomposition

AlCr2 Ta2AlCr3 TaAl3

Computed at

2017-11-06 21:45:29

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: agm002953326).

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 agm002953326
data_agm002953326
_cell_length_a     7.09793
_cell_length_b     7.09793
_cell_length_c     2.91735
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       146.97781
_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
  Cr1 Cr 0.17237 0.67237 0.50000 1.00000
  Cr2 Cr 0.67237 0.82763 0.50000 1.00000
  Cr3 Cr 0.82763 0.32763 0.50000 1.00000
  Cr4 Cr 0.32763 0.17237 0.50000 1.00000
  Al1 Al 0.37385 0.87385 0.00000 1.00000
  Al2 Al 0.87385 0.62615 0.00000 1.00000
  Al3 Al 0.62615 0.12615 0.00000 1.00000
  Al4 Al 0.12615 0.37385 0.00000 1.00000
  Ta1 Ta 0.00000 0.00000 0.00000 1.00000
  Ta2 Ta 0.50000 0.50000 0.00000 1.00000
Get direct link