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LiCrCoN

Alexandria ALEX

Alex-ID: agm002094591 · Space group: R3m (#160)

Basic Information

Formula
LiCrCoN
Alex-ID
agm002094591
Elements
4
Sites
12
Space group
R3m (#160)
Crystal system
trigonal
Volume
128.24
ų
Cell a
2.7257
Å
Cell b
2.7257
Å
Cell c
19.9314
Å
α angle
90.00
°
β angle
90.00
°
γ angle
120.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
LiCrCoN
Li
3.00 · 25.0%
Cr
3.00 · 25.0%
Co
3.00 · 25.0%
N
3.00 · 25.0%

Energy & Stability

Energy above hull
0.2608
eV/atom
Formation energy
-0.2493
eV/atom
Corrected total energy
-82.8325
eV
Raw total energy
-82.8325
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0003
eV
DOS at Fermi level
8.8362
Total magnetisation
8.6945
μB

Additional Information

Prototype ID

ABCD_1128_spg160

Decomposition

Li6CrN4 Cr2N Co Cr

Computed at

2021-11-11 00:10:03.022312

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: agm002094591).

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 agm002094591
data_agm002094591
_cell_length_a     2.72572
_cell_length_b     2.72572
_cell_length_c     19.93138
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  120.00000
_cell_volume       128.24181
_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 0.00000 0.00000 0.49679 1.00000
  Li2 Li 0.33333 0.66667 0.16346 1.00000
  Li3 Li 0.66667 0.33333 0.83012 1.00000
  Cr1 Cr 0.00000 0.00000 0.04786 1.00000
  Cr2 Cr 0.33333 0.66667 0.71453 1.00000
  Cr3 Cr 0.66667 0.33333 0.38119 1.00000
  Co1 Co 0.00000 0.00000 0.28165 1.00000
  Co2 Co 0.33333 0.66667 0.94832 1.00000
  Co3 Co 0.66667 0.33333 0.61498 1.00000
  N1 N 0.00000 0.00000 0.76757 1.00000
  N2 N 0.33333 0.66667 0.43423 1.00000
  N3 N 0.66667 0.33333 0.10090 1.00000
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