Navigation

HEAS Data Platform · Materials Science Database

Ce2Al6Tc

Alexandria ALEX

Alex-ID: agm097780658 · Space group: P4/mmm (#123)

Basic Information

Formula
Ce2Al6Tc
Alex-ID
agm097780658
Elements
3
Sites
9
Space group
P4/mmm (#123)
Crystal system
tetragonal
Volume
185.30
ų
Cell a
4.6256
Å
Cell b
4.6256
Å
Cell c
8.6605
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ce2Al6Tc
Ce
2.00 · 22.2%
Al
6.00 · 66.7%
Tc
1.00 · 11.1%

Energy & Stability

Energy above hull
0.1286
eV/atom
Formation energy
-0.3348
eV/atom
Corrected total energy
-47.7204
eV
Raw total energy
-47.7204
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0033
eV
DOS at Fermi level
12.9965
Total magnetisation
1.7491
μB

Additional Information

Prototype ID

AB2C6_93_spg123

Decomposition

CeAl2 Al2Tc

Computed at

2025-04-06 16:44:21

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: agm097780658).

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 agm097780658
data_agm097780658
_cell_length_a     4.62560
_cell_length_b     4.62560
_cell_length_c     8.66046
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       185.30044
_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
  Ce1 Ce 0.50000 0.50000 0.75207 1.00000
  Ce2 Ce 0.50000 0.50000 0.24793 1.00000
  Al1 Al 0.00000 0.00000 0.70761 1.00000
  Al2 Al 0.00000 0.00000 0.29239 1.00000
  Al3 Al 0.50000 0.00000 0.00000 1.00000
  Al4 Al 0.50000 0.00000 0.50000 1.00000
  Al5 Al 0.00000 0.50000 0.00000 1.00000
  Al6 Al 0.00000 0.50000 0.50000 1.00000
  Tc1 Tc 0.00000 0.00000 0.00000 1.00000
Get direct link