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Na4Ta3MoN8

Alexandria ALEX

Alex-ID: agm044750433 · Space group: R-3m (#166)

Alexandria Database API

Basic Information

Formula
Na4Ta3MoN8
Alex-ID
agm044750433
Elements
4
Sites
16
Space group
R-3m (#166)
Crystal system
trigonal
Volume
191.63
ų
Cell a
6.7502
Å
Cell b
6.7502
Å
Cell c
6.7502
Å
α angle
54.89
°
β angle
54.89
°
γ angle
54.89
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Na4Ta3MoN8
Na
4.00 · 25.0%
Ta
3.00 · 18.8%
Mo
1.00 · 6.3%
N
8.00 · 50.0%

Energy & Stability

Energy above hull
0.0581
eV/atom
Formation energy
-0.9177
eV/atom
Corrected total energy
-129.9675
eV
Raw total energy
-129.9675
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
3.9722
Total magnetisation
-0.0004
μB

Additional Information

Prototype ID

AB3C4D8_64_spg12

Decomposition

Mo15N16 Na15Mo7N19 MoN2 NaTaN2

Computed at

2024-10-22 17:46:08.757467

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: agm044750433).

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 agm044750433
data_agm044750433
_cell_length_a     6.75015
_cell_length_b     6.75015
_cell_length_c     6.75015
_cell_angle_alpha  54.89215
_cell_angle_beta   54.89215
_cell_angle_gamma  54.89215
_cell_volume       191.62540
_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 0.50000 0.00000 0.00000 1.00000
  Na3 Na 0.00000 0.00000 0.50000 1.00000
  Na4 Na 0.00000 0.50000 0.00000 1.00000
  Ta1 Ta 0.50000 0.50000 0.00000 1.00000
  Ta2 Ta 0.50000 0.00000 0.50000 1.00000
  Ta3 Ta 0.00000 0.50000 0.50000 1.00000
  Mo1 Mo 0.00000 0.00000 0.00000 1.00000
  N1 N 0.76875 0.26651 0.76875 1.00000
  N2 N 0.76875 0.76875 0.26651 1.00000
  N3 N 0.73131 0.73131 0.73131 1.00000
  N4 N 0.26651 0.76875 0.76875 1.00000
  N5 N 0.73349 0.23125 0.23125 1.00000
  N6 N 0.26869 0.26869 0.26869 1.00000
  N7 N 0.23125 0.23125 0.73349 1.00000
  N8 N 0.23125 0.73349 0.23125 1.00000
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