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TaV4(MoN4)3

Alexandria ALEX

Alex-ID: agm044166010 · Space group: P1 (#1)

Basic Information

Formula
TaV4(MoN4)3
Alex-ID
agm044166010
Elements
4
Sites
20
Space group
P1 (#1)
Crystal system
triclinic
Volume
210.98
ų
Cell a
6.1776
Å
Cell b
6.5050
Å
Cell c
6.5339
Å
α angle
105.29
°
β angle
93.73
°
γ angle
120.85
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
TaV4(MoN4)3
Ta
1.00 · 5.0%
V
4.00 · 20.0%
Mo
3.00 · 15.0%
N
12.00 · 60.0%

Energy & Stability

Energy above hull
0.4144
eV/atom
Formation energy
-0.5421
eV/atom
Corrected total energy
-187.0919
eV
Raw total energy
-187.0919
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
8.5522
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB3C4D12_422_spg1

Decomposition

MoN2 Ta3N5 VN N2

Computed at

2024-10-22 15:44:49.519565

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: agm044166010).

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 agm044166010
data_agm044166010
_cell_length_a     6.17758
_cell_length_b     6.50500
_cell_length_c     6.53387
_cell_angle_alpha  105.28963
_cell_angle_beta   93.73075
_cell_angle_gamma  120.85147
_cell_volume       210.97712
_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
  Ta1 Ta 0.97853 0.96849 0.00167 1.00000
  V1 V 0.19090 0.46720 0.00476 1.00000
  V2 V 0.99556 0.11820 0.58414 1.00000
  V3 V 0.49453 0.83511 0.87025 1.00000
  V4 V 0.43512 0.49285 0.44119 1.00000
  Mo1 Mo 0.39207 0.01780 0.29034 1.00000
  Mo2 Mo 0.94719 0.58352 0.61489 1.00000
  Mo3 Mo 0.58965 0.35453 0.00107 1.00000
  N1 N 0.60226 0.67363 0.00848 1.00000
  N2 N 0.59385 0.26265 0.65728 1.00000
  N3 N 0.31157 0.66820 0.32949 1.00000
  N4 N 0.21875 0.16927 0.83816 1.00000
  N5 N 0.19110 0.75951 0.44787 1.00000
  N6 N 0.72702 0.18427 0.55252 1.00000
  N7 N 0.65753 0.39462 0.31631 1.00000
  N8 N 0.22920 0.48855 0.67407 1.00000
  N9 N 0.12069 0.10401 0.33098 1.00000
  N10 N 0.16122 0.75829 0.97048 1.00000
  N11 N 0.75226 0.79661 0.64350 1.00000
  N12 N 0.82905 0.20784 0.98833 1.00000
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