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LaAl2Tc

Alexandria ALEX

Alex-ID: agm002788872 · Space group: I-42d (#122)

Basic Information

Formula
LaAl2Tc
Alex-ID
agm002788872
Elements
3
Sites
8
Space group
I-42d (#122)
Crystal system
tetragonal
Volume
205.35
ų
Cell a
4.8948
Å
Cell b
4.8948
Å
Cell c
9.2431
Å
α angle
74.65
°
β angle
74.65
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
LaAl2Tc
Al
4.00 · 50.0%
Tc
2.00 · 25.0%
La
2.00 · 25.0%

Energy & Stability

Energy above hull
0.6271
eV/atom
Formation energy
0.1818
eV/atom
Corrected total energy
-44.1150
eV
Raw total energy
-44.1150
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0266
eV
DOS at Fermi level
7.7316
Total magnetisation
-0.0001
μB

Additional Information

Prototype ID

ABC2_139_spg141

Decomposition

AlTc2 LaAl LaAl2

Computed at

2016-01-14 01:16:12

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: agm002788872).

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 agm002788872
data_agm002788872
_cell_length_a     4.89483
_cell_length_b     4.89483
_cell_length_c     9.24311
_cell_angle_alpha  74.64595
_cell_angle_beta   74.64595
_cell_angle_gamma  90.00000
_cell_volume       205.34639
_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
  Al1 Al 0.39760 0.12500 0.25000 1.00000
  Al2 Al 0.35240 0.62500 0.25000 1.00000
  Al3 Al 0.37500 0.60240 0.75000 1.00000
  Al4 Al 0.87500 0.64760 0.75000 1.00000
  Tc1 Tc 0.50000 0.50000 0.00000 1.00000
  Tc2 Tc 0.25000 0.75000 0.50000 1.00000
  La1 La 0.00000 0.00000 0.00000 1.00000
  La2 La 0.75000 0.25000 0.50000 1.00000
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