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Na5Mo2N5

Alexandria ALEX

Alex-ID: agm005647679 · Space group: C2/m (#12)

Basic Information

Formula
Na5Mo2N5
Alex-ID
agm005647679
Elements
3
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
167.13
ų
Cell a
3.3325
Å
Cell b
5.8693
Å
Cell c
9.2727
Å
α angle
105.37
°
β angle
90.00
°
γ angle
106.49
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Na5Mo2N5
Na
5.00 · 41.7%
Mo
2.00 · 16.7%
N
5.00 · 41.7%

Energy & Stability

Energy above hull
0.1054
eV/atom
Formation energy
-0.4332
eV/atom
Corrected total energy
-73.2187
eV
Raw total energy
-73.2187
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0143
eV
DOS at Fermi level
2.2663
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B5C5_23_spg12

Decomposition

Na3MoN3 Mo

Computed at

2023-06-19 04:44:52.834073

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: agm005647679).

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 agm005647679
data_agm005647679
_cell_length_a     3.33245
_cell_length_b     5.86934
_cell_length_c     9.27271
_cell_angle_alpha  105.36882
_cell_angle_beta   90.00000
_cell_angle_gamma  106.49230
_cell_volume       167.13060
_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 0.50000 0.00000 0.50000 1.00000
  Na2 Na 0.66592 0.33184 0.07839 1.00000
  Na3 Na 0.76114 0.52227 0.37330 1.00000
  Na4 Na 0.23886 0.47773 0.62670 1.00000
  Na5 Na 0.33408 0.66816 0.92161 1.00000
  Mo1 Mo 0.03136 0.06271 0.80109 1.00000
  Mo2 Mo 0.96864 0.93729 0.19891 1.00000
  N1 N 0.10124 0.20249 0.36253 1.00000
  N2 N 0.62908 0.25815 0.78969 1.00000
  N3 N 0.37092 0.74185 0.21031 1.00000
  N4 N 0.89876 0.79751 0.63747 1.00000
  N5 N 0.00000 0.00000 0.00000 1.00000
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