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LiCrCoN

Alexandria ALEX

Alex-ID: agm002094584 · Space group: Amm2 (#38)

Alexandria Database API

Basic Information

Formula
LiCrCoN
Alex-ID
agm002094584
Elements
4
Sites
8
Space group
Amm2 (#38)
Crystal system
orthorhombic
Volume
82.47
ų
Cell a
2.5476
Å
Cell b
2.5666
Å
Cell c
12.6123
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
LiCrCoN
Li
2.00 · 25.0%
Cr
2.00 · 25.0%
Co
2.00 · 25.0%
N
2.00 · 25.0%

Energy & Stability

Energy above hull
0.3208
eV/atom
Formation energy
-0.1894
eV/atom
Corrected total energy
-54.7420
eV
Raw total energy
-54.7420
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0010
eV
DOS at Fermi level
7.5285
Total magnetisation
1.7499
μB

Additional Information

Prototype ID

ABCD_149_spg38

Decomposition

Li6CrN4 Cr2N Co Cr

Computed at

2021-11-11 00:08:42.826890

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: agm002094584).

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 agm002094584
data_agm002094584
_cell_length_a     2.54763
_cell_length_b     2.56659
_cell_length_c     12.61230
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       82.46849
_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 0.83918 1.00000
  Li2 Li 0.00000 0.50000 0.33918 1.00000
  Cr1 Cr 0.00000 0.00000 0.14676 1.00000
  Cr2 Cr 0.00000 0.50000 0.64676 1.00000
  Co1 Co 0.50000 0.00000 0.50280 1.00000
  Co2 Co 0.50000 0.50000 0.00280 1.00000
  N1 N 0.50000 0.00000 0.70672 1.00000
  N2 N 0.50000 0.50000 0.20672 1.00000
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