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TiNb4(MoN4)3

Alexandria ALEX

Alex-ID: agm044440990 · Space group: P1 (#1)

Basic Information

Formula
TiNb4(MoN4)3
Alex-ID
agm044440990
Elements
4
Sites
20
Space group
P1 (#1)
Crystal system
triclinic
Volume
229.78
ų
Cell a
5.8257
Å
Cell b
5.9993
Å
Cell c
7.5410
Å
α angle
109.70
°
β angle
108.65
°
γ angle
94.65
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
TiNb4(MoN4)3
Ti
1.00 · 5.0%
Nb
4.00 · 20.0%
Mo
3.00 · 15.0%
N
12.00 · 60.0%

Energy & Stability

Energy above hull
0.4201
eV/atom
Formation energy
-0.5598
eV/atom
Corrected total energy
-187.2926
eV
Raw total energy
-187.2926
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0651
eV
DOS at Fermi level
5.8768
Total magnetisation
0.0001
μB

Additional Information

Prototype ID

AB3C4D12_377_spg1

Decomposition

Ti3(NbN3)2 Nb5N6 MoN2

Computed at

2024-08-14 11:54:33.263712

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: agm044440990).

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 agm044440990
data_agm044440990
_cell_length_a     5.82572
_cell_length_b     5.99932
_cell_length_c     7.54098
_cell_angle_alpha  109.69814
_cell_angle_beta   108.64932
_cell_angle_gamma  94.65295
_cell_volume       229.77601
_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
  Ti1 Ti 0.06124 0.00980 0.04143 1.00000
  Nb1 Nb 0.95965 0.49284 0.00095 1.00000
  Nb2 Nb 0.00621 0.55154 0.49943 1.00000
  Nb3 Nb 0.48870 0.90842 0.86985 1.00000
  Nb4 Nb 0.46766 0.04941 0.51791 1.00000
  Mo1 Mo 0.44325 0.43291 0.37251 1.00000
  Mo2 Mo 0.95718 0.02854 0.46206 1.00000
  Mo3 Mo 0.44178 0.50339 0.01748 1.00000
  N1 N 0.60742 0.84021 0.28780 1.00000
  N2 N 0.70140 0.69374 0.93975 1.00000
  N3 N 0.38086 0.19606 0.06829 1.00000
  N4 N 0.29480 0.23766 0.72737 1.00000
  N5 N 0.10331 0.87866 0.26427 1.00000
  N6 N 0.78920 0.12486 0.84513 1.00000
  N7 N 0.69756 0.63911 0.31078 1.00000
  N8 N 0.25286 0.31087 0.56780 1.00000
  N9 N 0.38571 0.73563 0.57017 1.00000
  N10 N 0.17442 0.68703 0.88917 1.00000
  N11 N 0.73517 0.31349 0.51077 1.00000
  N12 N 0.05161 0.36582 0.23708 1.00000
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