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LaTc2

Alexandria ALEX

Alex-ID: agm005474659 · Space group: I4/mcm (#140)

Basic Information

Formula
LaTc2
Alex-ID
agm005474659
Elements
2
Sites
6
Space group
I4/mcm (#140)
Crystal system
tetragonal
Volume
133.22
ų
Cell a
6.3275
Å
Cell b
6.3275
Å
Cell c
6.3275
Å
α angle
132.96
°
β angle
132.96
°
γ angle
68.72
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
LaTc2
La
2.00 · 33.3%
Tc
4.00 · 66.7%

Energy & Stability

Energy above hull
0.3239
eV/atom
Formation energy
0.3005
eV/atom
Corrected total energy
-49.5159
eV
Raw total energy
-49.5159
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0131
eV
DOS at Fermi level
6.2392
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2_285_spg140

Decomposition

La4Tc Tc

Computed at

2023-03-22 00:29:03.882713

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: agm005474659).

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 agm005474659
data_agm005474659
_cell_length_a     6.32748
_cell_length_b     6.32748
_cell_length_c     6.32748
_cell_angle_alpha  132.96020
_cell_angle_beta   132.96020
_cell_angle_gamma  68.71666
_cell_volume       133.22177
_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
  La1 La 0.25000 0.25000 0.00000 1.00000
  La2 La 0.75000 0.75000 0.00000 1.00000
  Tc1 Tc 0.29684 0.79684 0.09368 1.00000
  Tc2 Tc 0.79684 0.70316 0.50000 1.00000
  Tc3 Tc 0.20316 0.29684 0.50000 1.00000
  Tc4 Tc 0.70316 0.20316 0.90632 1.00000
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