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LiCr2MoN4

Alexandria ALEX

Alex-ID: agm046568751 · Space group: I4/mmm (#139)

Basic Information

Formula
LiCr2MoN4
Alex-ID
agm046568751
Elements
4
Sites
8
Space group
I4/mmm (#139)
Crystal system
tetragonal
Volume
71.17
ų
Cell a
5.1010
Å
Cell b
5.1011
Å
Cell c
4.1235
Å
α angle
66.16
°
β angle
66.16
°
γ angle
47.68
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
LiCr2MoN4
Li
1.00 · 12.5%
Cr
2.00 · 25.0%
Mo
1.00 · 12.5%
N
4.00 · 50.0%

Energy & Stability

Energy above hull
0.0905
eV/atom
Formation energy
-0.6176
eV/atom
Corrected total energy
-68.7427
eV
Raw total energy
-68.7427
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0002
eV
DOS at Fermi level
5.1915
Total magnetisation
4.0002
μB

Additional Information

Prototype ID

ABC2D4_41_spg42

Decomposition

LiMo2N3 MoN2 CrN Li6MoN4

Computed at

2024-08-08 01:01:44.392062

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: agm046568751).

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 agm046568751
data_agm046568751
_cell_length_a     5.10105
_cell_length_b     5.10111
_cell_length_c     4.12351
_cell_angle_alpha  66.15946
_cell_angle_beta   66.16097
_cell_angle_gamma  47.67957
_cell_volume       71.16938
_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 0.56279 0.43721 0.56279 1.00000
  Cr1 Cr 0.81301 0.68699 0.81301 1.00000
  Cr2 Cr 0.31301 0.18699 0.31301 1.00000
  Mo1 Mo 0.06268 0.93732 0.06268 1.00000
  N1 N 0.56267 0.43733 0.06278 1.00000
  N2 N 0.06278 0.93722 0.56267 1.00000
  N3 N 0.31565 0.18992 0.81008 1.00000
  N4 N 0.81008 0.68435 0.31565 1.00000
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