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LaTiTc2

Alexandria ALEX

Alex-ID: agm002899552 · Space group: I4_1/amd (#141)

Basic Information

Formula
LaTiTc2
Alex-ID
agm002899552
Elements
3
Sites
8
Space group
I4_1/amd (#141)
Crystal system
tetragonal
Volume
198.35
ų
Cell a
4.8436
Å
Cell b
4.8436
Å
Cell c
9.1219
Å
α angle
74.60
°
β angle
74.60
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
LaTiTc2
Ti
2.00 · 25.0%
Tc
4.00 · 50.0%
La
2.00 · 25.0%

Energy & Stability

Energy above hull
0.8331
eV/atom
Formation energy
0.5403
eV/atom
Corrected total energy
-62.7865
eV
Raw total energy
-62.7865
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
12.6967
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2_139_spg141

Decomposition

Ti3Tc5 Tc La4Tc

Computed at

2016-12-17 09:13:56

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: agm002899552).

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 agm002899552
data_agm002899552
_cell_length_a     4.84359
_cell_length_b     4.84359
_cell_length_c     9.12192
_cell_angle_alpha  74.60383
_cell_angle_beta   74.60383
_cell_angle_gamma  90.00000
_cell_volume       198.34643
_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
  Ti1 Ti 0.50000 0.50000 0.00000 1.00000
  Ti2 Ti 0.25000 0.75000 0.50000 1.00000
  Tc1 Tc 0.37474 0.12500 0.25000 1.00000
  Tc2 Tc 0.37526 0.62500 0.25000 1.00000
  Tc3 Tc 0.37500 0.62526 0.75000 1.00000
  Tc4 Tc 0.87500 0.62474 0.75000 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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