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Na2LaMoN4

Alexandria ALEX

Alex-ID: agm004853045 · Space group: Pmn2_1 (#31)

Alexandria Database API

Basic Information

Formula
Na2LaMoN4
Alex-ID
agm004853045
Elements
4
Sites
16
Space group
Pmn2_1 (#31)
Crystal system
orthorhombic
Volume
283.85
ų
Cell a
5.7065
Å
Cell b
6.8301
Å
Cell c
7.2827
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Na2LaMoN4
Na
4.00 · 25.0%
La
2.00 · 12.5%
Mo
2.00 · 12.5%
N
8.00 · 50.0%

Energy & Stability

Energy above hull
0.1593
eV/atom
Formation energy
-0.6982
eV/atom
Corrected total energy
-111.5846
eV
Raw total energy
-111.5846
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0689
eV
DOS at Fermi level
7.4077
Total magnetisation
2.0688
μB

Additional Information

Prototype ID

ABC2D4_354_spg31

Decomposition

La3MoN5 LaMoN3 NaN3 Na3MoN3

Computed at

2022-07-18 09:27:24.985094

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: agm004853045).

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 agm004853045
data_agm004853045
_cell_length_a     5.70654
_cell_length_b     6.83007
_cell_length_c     7.28269
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       283.85076
_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
  Na1 Na 0.48293 0.35028 0.25521 1.00000
  Na2 Na 0.48293 0.35028 0.74479 1.00000
  Na3 Na 0.98293 0.64972 0.75521 1.00000
  Na4 Na 0.98293 0.64972 0.24479 1.00000
  La1 La 0.97894 0.13367 0.50000 1.00000
  La2 La 0.47894 0.86633 0.00000 1.00000
  Mo1 Mo 0.50155 0.82163 0.50000 1.00000
  Mo2 Mo 0.00155 0.17837 0.00000 1.00000
  N1 N 0.32771 0.18090 0.00000 1.00000
  N2 N 0.82771 0.81910 0.50000 1.00000
  N3 N 0.41841 0.08855 0.50000 1.00000
  N4 N 0.91841 0.91145 0.00000 1.00000
  N5 N 0.40374 0.69806 0.71834 1.00000
  N6 N 0.90374 0.30194 0.21834 1.00000
  N7 N 0.90374 0.30194 0.78166 1.00000
  N8 N 0.40374 0.69806 0.28166 1.00000
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