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Na4TiMo3N8

Alexandria ALEX

Alex-ID: agm044478650 · Space group: R-3m (#166)

Basic Information

Formula
Na4TiMo3N8
Alex-ID
agm044478650
Elements
4
Sites
16
Space group
R-3m (#166)
Crystal system
trigonal
Volume
181.74
ų
Cell a
6.7086
Å
Cell b
6.7086
Å
Cell c
6.7086
Å
α angle
53.64
°
β angle
53.64
°
γ angle
53.64
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Na4TiMo3N8
Na
4.00 · 25.0%
Ti
1.00 · 6.3%
Mo
3.00 · 18.8%
N
8.00 · 50.0%

Energy & Stability

Energy above hull
0.0977
eV/atom
Formation energy
-0.6293
eV/atom
Corrected total energy
-119.3527
eV
Raw total energy
-119.3527
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
4.2091
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB3C4D8_20_spg12

Decomposition

Mo15N16 Na15Mo7N19 Na2TiMoN4 MoN2

Computed at

2024-08-08 02:53:50.314963

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: agm044478650).

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 agm044478650
data_agm044478650
_cell_length_a     6.70859
_cell_length_b     6.70859
_cell_length_c     6.70859
_cell_angle_alpha  53.64177
_cell_angle_beta   53.64177
_cell_angle_gamma  53.64177
_cell_volume       181.74342
_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
  Ti1 Ti 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 0.23317 0.73006 0.23317 1.00000
  N2 N 0.73006 0.23317 0.23317 1.00000
  N3 N 0.26525 0.26525 0.26525 1.00000
  N4 N 0.23317 0.23317 0.73006 1.00000
  N5 N 0.76683 0.76683 0.26994 1.00000
  N6 N 0.73475 0.73475 0.73475 1.00000
  N7 N 0.26994 0.76683 0.76683 1.00000
  N8 N 0.76683 0.26994 0.76683 1.00000
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