Navigation

HEAS Data Platform · Materials Science Database

La2MoN4

Alexandria ALEX

Alex-ID: agm003449052 · Space group: P2_1/m (#11)

Basic Information

Formula
La2MoN4
Alex-ID
agm003449052
Elements
3
Sites
14
Space group
P2_1/m (#11)
Crystal system
monoclinic
Volume
242.09
ų
Cell a
6.0062
Å
Cell b
6.0085
Å
Cell c
7.1124
Å
α angle
90.00
°
β angle
109.40
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
La2MoN4
La
4.00 · 28.6%
Mo
2.00 · 14.3%
N
8.00 · 57.1%

Energy & Stability

Energy above hull
0.0257
eV/atom
Formation energy
-1.2676
eV/atom
Corrected total energy
-122.7387
eV
Raw total energy
-122.7387
eV

Electronic Structure

Indirect band gap
1.7136
eV
Direct band gap
1.7161
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C4_1153_spg11

Decomposition

LaMoN3 La3MoN5

Computed at

2022-02-28 22:39:16.457495

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: agm003449052).

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 agm003449052
data_agm003449052
_cell_length_a     6.00625
_cell_length_b     6.00850
_cell_length_c     7.11236
_cell_angle_alpha  90.00000
_cell_angle_beta   109.40483
_cell_angle_gamma  90.00000
_cell_volume       242.09424
_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
  La1 La 0.68261 0.75000 0.02149 1.00000
  La2 La 0.31739 0.25000 0.97851 1.00000
  La3 La 0.22506 0.25000 0.43976 1.00000
  La4 La 0.77494 0.75000 0.56024 1.00000
  Mo1 Mo 0.23980 0.75000 0.19788 1.00000
  Mo2 Mo 0.76020 0.25000 0.80212 1.00000
  N1 N 0.45059 0.50762 0.26079 1.00000
  N2 N 0.06328 0.75000 0.92899 1.00000
  N3 N 0.93672 0.25000 0.07101 1.00000
  N4 N 0.45059 0.99238 0.26079 1.00000
  N5 N 0.97175 0.25000 0.65944 1.00000
  N6 N 0.54941 0.00762 0.73921 1.00000
  N7 N 0.54941 0.49238 0.73921 1.00000
  N8 N 0.02825 0.75000 0.34056 1.00000
Get direct link