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Al2CrTc2

Alexandria ALEX

Alex-ID: agm002953374 · Space group: P4/mbm (#127)

Alexandria Database API

Basic Information

Formula
Al2CrTc2
Alex-ID
agm002953374
Elements
3
Sites
10
Space group
P4/mbm (#127)
Crystal system
tetragonal
Volume
141.04
ų
Cell a
6.6612
Å
Cell b
6.6612
Å
Cell c
3.1785
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Al2CrTc2
Cr
2.00 · 20.0%
Tc
4.00 · 40.0%
Al
4.00 · 40.0%

Energy & Stability

Energy above hull
0.3808
eV/atom
Formation energy
0.0238
eV/atom
Corrected total energy
-75.4552
eV
Raw total energy
-75.4551
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
12.8428
Total magnetisation
-0.0014
μB

Additional Information

Prototype ID

AB2C2_3_spg127

Decomposition

AlCrTc Al2Tc AlTc2

Computed at

2017-02-01 10:49:13

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: agm002953374).

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 agm002953374
data_agm002953374
_cell_length_a     6.66125
_cell_length_b     6.66125
_cell_length_c     3.17852
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       141.03792
_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 0.00000 0.00000 0.00000 1.00000
  Cr2 Cr 0.50000 0.50000 0.00000 1.00000
  Tc1 Tc 0.16645 0.66645 0.50000 1.00000
  Tc2 Tc 0.66645 0.83355 0.50000 1.00000
  Tc3 Tc 0.83355 0.33355 0.50000 1.00000
  Tc4 Tc 0.33355 0.16645 0.50000 1.00000
  Al1 Al 0.36586 0.86586 0.00000 1.00000
  Al2 Al 0.86586 0.63414 0.00000 1.00000
  Al3 Al 0.63414 0.13414 0.00000 1.00000
  Al4 Al 0.13414 0.36586 0.00000 1.00000
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