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CeAl3Tc2

Alexandria ALEX

Alex-ID: agm071761897 · Space group: P6/mmm (#191)

Basic Information

Formula
CeAl3Tc2
Alex-ID
agm071761897
Elements
3
Sites
6
Space group
P6/mmm (#191)
Crystal system
hexagonal
Volume
106.79
ų
Cell a
5.3821
Å
Cell b
5.3821
Å
Cell c
4.2570
Å
α angle
90.00
°
β angle
90.00
°
γ angle
120.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CeAl3Tc2
Ce
1.00 · 16.7%
Al
3.00 · 50.0%
Tc
2.00 · 33.3%

Energy & Stability

Energy above hull
0.1268
eV/atom
Formation energy
-0.3490
eV/atom
Corrected total energy
-39.9962
eV
Raw total energy
-39.9962
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
7.1562
Total magnetisation
0.8185
μB

Additional Information

Prototype ID

AB2C3_1_spg191

Decomposition

CeAl2Tc AlTc2 Al2Tc

Computed at

2024-09-13 13:55:19.100843

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: agm071761897).

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 agm071761897
data_agm071761897
_cell_length_a     5.38210
_cell_length_b     5.38210
_cell_length_c     4.25702
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  120.00000
_cell_volume       106.79235
_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 0.00000 0.00000 0.00000 1.00000
  Al1 Al 0.00000 0.50000 0.50000 1.00000
  Al2 Al 0.50000 0.50000 0.50000 1.00000
  Al3 Al 0.50000 0.00000 0.50000 1.00000
  Tc1 Tc 0.33333 0.66667 0.00000 1.00000
  Tc2 Tc 0.66667 0.33333 0.00000 1.00000
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