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Li2Tc

Alexandria ALEX

Alex-ID: agm005482876 · Space group: Cm (#8)

Basic Information

Formula
Li2Tc
Alex-ID
agm005482876
Elements
2
Sites
6
Space group
Cm (#8)
Crystal system
monoclinic
Volume
88.71
ų
Cell a
5.4967
Å
Cell b
5.4967
Å
Cell c
6.9277
Å
α angle
74.69
°
β angle
74.69
°
γ angle
26.12
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Li2Tc
Li
4.00 · 66.7%
Tc
2.00 · 33.3%

Energy & Stability

Energy above hull
0.2960
eV/atom
Formation energy
0.2960
eV/atom
Corrected total energy
-26.6110
eV
Raw total energy
-26.6110
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0060
eV
DOS at Fermi level
4.0980
Total magnetisation
0.0389
μB

Additional Information

Prototype ID

AB2_2455_spg12

Decomposition

Tc Li

Computed at

2023-03-21 09:38:22.983913

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: agm005482876).

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 agm005482876
data_agm005482876
_cell_length_a     5.49670
_cell_length_b     5.49670
_cell_length_c     6.92773
_cell_angle_alpha  74.69368
_cell_angle_beta   74.69368
_cell_angle_gamma  26.12253
_cell_volume       88.71012
_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 0.01038 0.01038 0.97790 1.00000
  Li2 Li 0.34161 0.34161 0.31987 1.00000
  Li3 Li 0.66739 0.66739 0.66445 1.00000
  Li4 Li 0.60399 0.60399 0.29157 1.00000
  Tc1 Tc 0.93069 0.93069 0.62815 1.00000
  Tc2 Tc 0.27928 0.27928 0.95139 1.00000
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