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LiCr2Tc

Alexandria ALEX

Alex-ID: agm002846277 · Space group: I-42d (#122)

Basic Information

Formula
LiCr2Tc
Alex-ID
agm002846277
Elements
3
Sites
8
Space group
I-42d (#122)
Crystal system
tetragonal
Volume
108.89
ų
Cell a
6.5942
Å
Cell b
6.5942
Å
Cell c
5.2927
Å
α angle
51.47
°
β angle
51.47
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
LiCr2Tc
Cr
4.00 · 50.0%
Tc
2.00 · 25.0%
Li
2.00 · 25.0%

Energy & Stability

Energy above hull
0.8159
eV/atom
Formation energy
0.8159
eV/atom
Corrected total energy
-56.5260
eV
Raw total energy
-56.5260
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
8.8999
Total magnetisation
2.5372
μB

Additional Information

Prototype ID

ABC2_185_spg122

Decomposition

Li Cr Tc

Computed at

2017-01-16 10:49:07

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: agm002846277).

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 agm002846277
data_agm002846277
_cell_length_a     6.59423
_cell_length_b     6.59423
_cell_length_c     5.29269
_cell_angle_alpha  51.46769
_cell_angle_beta   51.46769
_cell_angle_gamma  90.00000
_cell_volume       108.88918
_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
  Cr1 Cr 0.64243 0.12500 0.25000 1.00000
  Cr2 Cr 0.10757 0.62500 0.25000 1.00000
  Cr3 Cr 0.37500 0.35757 0.75000 1.00000
  Cr4 Cr 0.87500 0.89243 0.75000 1.00000
  Tc1 Tc 0.00000 0.00000 0.00000 1.00000
  Tc2 Tc 0.75000 0.25000 0.50000 1.00000
  Li1 Li 0.50000 0.50000 0.00000 1.00000
  Li2 Li 0.25000 0.75000 0.50000 1.00000
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