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LiCr

Alexandria ALEX

Alex-ID: agm005498375 · Space group: P6_3/mmc (#194)

Basic Information

Formula
LiCr
Alex-ID
agm005498375
Elements
2
Sites
8
Space group
P6_3/mmc (#194)
Crystal system
hexagonal
Volume
134.57
ų
Cell a
4.3024
Å
Cell b
4.3024
Å
Cell c
8.3947
Å
α angle
90.00
°
β angle
90.00
°
γ angle
120.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
LiCr
Li
4.00 · 50.0%
Cr
4.00 · 50.0%

Energy & Stability

Energy above hull
0.6130
eV/atom
Formation energy
0.6130
eV/atom
Corrected total energy
-41.2451
eV
Raw total energy
-41.2451
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0214
eV
DOS at Fermi level
3.9710
Total magnetisation
0.3506
μB

Additional Information

Prototype ID

AB_61_spg194

Decomposition

Cr Li

Computed at

2023-03-19 00:56:03.264504

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: agm005498375).

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 agm005498375
data_agm005498375
_cell_length_a     4.30240
_cell_length_b     4.30240
_cell_length_c     8.39466
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  120.00000
_cell_volume       134.57233
_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 0.33333 0.66667 0.07580 1.00000
  Li2 Li 0.66667 0.33333 0.57580 1.00000
  Li3 Li 0.66667 0.33333 0.92420 1.00000
  Li4 Li 0.33333 0.66667 0.42420 1.00000
  Cr1 Cr 0.00000 0.00000 0.25000 1.00000
  Cr2 Cr 0.00000 0.00000 0.75000 1.00000
  Cr3 Cr 0.33333 0.66667 0.75000 1.00000
  Cr4 Cr 0.66667 0.33333 0.25000 1.00000
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