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LiLa4Tc

Alexandria ALEX

Alex-ID: agm005808501 · Space group: C2/c (#15)

Basic Information

Formula
LiLa4Tc
Alex-ID
agm005808501
Elements
3
Sites
12
Space group
C2/c (#15)
Crystal system
monoclinic
Volume
372.58
ų
Cell a
6.4153
Å
Cell b
8.0787
Å
Cell c
8.0788
Å
α angle
109.42
°
β angle
101.03
°
γ angle
101.03
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
LiLa4Tc
Li
2.00 · 16.7%
La
8.00 · 66.7%
Tc
2.00 · 16.7%

Energy & Stability

Energy above hull
0.0383
eV/atom
Formation energy
-0.0085
eV/atom
Corrected total energy
-64.0810
eV
Raw total energy
-64.0810
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0307
eV
DOS at Fermi level
12.6847
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC4_1160_spg15

Decomposition

La4Tc Li

Computed at

2023-07-29 04:39:07.725359

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: agm005808501).

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 agm005808501
data_agm005808501
_cell_length_a     6.41526
_cell_length_b     8.07868
_cell_length_c     8.07877
_cell_angle_alpha  109.42076
_cell_angle_beta   101.03212
_cell_angle_gamma  101.03148
_cell_volume       372.58362
_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
  Li1 Li 0.75000 0.62350 0.37650 1.00000
  Li2 Li 0.25000 0.37650 0.62350 1.00000
  La1 La 0.87523 0.63460 0.79900 1.00000
  La2 La 0.05462 0.93615 0.27214 1.00000
  La3 La 0.62477 0.20100 0.36539 1.00000
  La4 La 0.44538 0.72786 0.06384 1.00000
  La5 La 0.55462 0.27214 0.93616 1.00000
  La6 La 0.37523 0.79900 0.63461 1.00000
  La7 La 0.94538 0.06385 0.72786 1.00000
  La8 La 0.12477 0.36540 0.20100 1.00000
  Tc1 Tc 0.25000 0.00069 0.99931 1.00000
  Tc2 Tc 0.75000 0.99931 0.00069 1.00000
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