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Na4MgMo3N8

Alexandria ALEX

Alex-ID: agm048896868 · Space group: R-3m (#166)

Basic Information

Formula
Na4MgMo3N8
Alex-ID
agm048896868
Elements
4
Sites
16
Space group
R-3m (#166)
Crystal system
trigonal
Volume
185.17
ų
Cell a
6.6794
Å
Cell b
6.6794
Å
Cell c
6.6794
Å
α angle
54.79
°
β angle
54.79
°
γ angle
54.79
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Na4MgMo3N8
Na
4.00 · 25.0%
Mg
1.00 · 6.3%
Mo
3.00 · 18.8%
N
8.00 · 50.0%

Energy & Stability

Energy above hull
0.2248
eV/atom
Formation energy
-0.4486
eV/atom
Corrected total energy
-110.1607
eV
Raw total energy
-110.1607
eV

Electronic Structure

Indirect band gap
0.0248
eV
Direct band gap
0.0492
eV
DOS at Fermi level
1.5022
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB3C4D8_20_spg12

Decomposition

Na15Mo7N19 NaN3 MoN2 MgMoN2

Computed at

2024-08-08 02:53:32.696406

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: agm048896868).

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 agm048896868
data_agm048896868
_cell_length_a     6.67942
_cell_length_b     6.67942
_cell_length_c     6.67942
_cell_angle_alpha  54.79257
_cell_angle_beta   54.79257
_cell_angle_gamma  54.79257
_cell_volume       185.16530
_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 0.50000 0.50000 1.00000
  Na2 Na 0.00000 0.00000 0.50000 1.00000
  Na3 Na 0.50000 0.00000 0.00000 1.00000
  Na4 Na 0.00000 0.50000 0.00000 1.00000
  Mg1 Mg 0.00000 0.00000 0.00000 1.00000
  Mo1 Mo 0.00000 0.50000 0.50000 1.00000
  Mo2 Mo 0.50000 0.00000 0.50000 1.00000
  Mo3 Mo 0.50000 0.50000 0.00000 1.00000
  N1 N 0.24044 0.71048 0.24044 1.00000
  N2 N 0.71048 0.24044 0.24044 1.00000
  N3 N 0.26572 0.26572 0.26572 1.00000
  N4 N 0.24044 0.24044 0.71048 1.00000
  N5 N 0.75956 0.75956 0.28952 1.00000
  N6 N 0.73428 0.73428 0.73428 1.00000
  N7 N 0.28952 0.75956 0.75956 1.00000
  N8 N 0.75956 0.28952 0.75956 1.00000
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