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Li2Cr2Tc

Alexandria ALEX

Alex-ID: agm005409506 · Space group: I4/mmm (#139)

Basic Information

Formula
Li2Cr2Tc
Alex-ID
agm005409506
Elements
3
Sites
5
Space group
I4/mmm (#139)
Crystal system
tetragonal
Volume
71.56
ų
Cell a
6.7707
Å
Cell b
6.7707
Å
Cell c
6.7707
Å
α angle
151.27
°
β angle
151.27
°
γ angle
41.08
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Li2Cr2Tc
Li
2.00 · 40.0%
Cr
2.00 · 40.0%
Tc
1.00 · 20.0%

Energy & Stability

Energy above hull
0.6345
eV/atom
Formation energy
0.6345
eV/atom
Corrected total energy
-30.2681
eV
Raw total energy
-30.2681
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0075
eV
DOS at Fermi level
4.3312
Total magnetisation
0.7106
μB

Additional Information

Prototype ID

AB2C2_106_spg139

Decomposition

Li Cr Tc

Computed at

2023-03-17 16:44:17.390458

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: agm005409506).

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 agm005409506
data_agm005409506
_cell_length_a     6.77067
_cell_length_b     6.77067
_cell_length_c     6.77067
_cell_angle_alpha  151.27036
_cell_angle_beta   151.27036
_cell_angle_gamma  41.07979
_cell_volume       71.55933
_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 0.25000 0.75000 0.50000 1.00000
  Li2 Li 0.75000 0.25000 0.50000 1.00000
  Cr1 Cr 0.57737 0.57737 0.00000 1.00000
  Cr2 Cr 0.42263 0.42263 0.00000 1.00000
  Tc1 Tc 0.00000 0.00000 0.00000 1.00000
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