Navigation

HEAS Data Platform · Materials Science Database

MgTa3(VN3)2

Alexandria ALEX

Alex-ID: agm026856941 · Space group: C2/m (#12)

Basic Information

Formula
MgTa3(VN3)2
Alex-ID
agm026856941
Elements
4
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
121.63
ų
Cell a
6.8527
Å
Cell b
6.8527
Å
Cell c
6.0966
Å
α angle
78.27
°
β angle
78.27
°
γ angle
25.75
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
MgTa3(VN3)2
Mg
1.00 · 8.3%
Ta
3.00 · 25.0%
V
2.00 · 16.7%
N
6.00 · 50.0%

Energy & Stability

Energy above hull
0.2064
eV/atom
Formation energy
-1.1700
eV/atom
Corrected total energy
-117.1446
eV
Raw total energy
-117.1446
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0009
eV
DOS at Fermi level
5.3457
Total magnetisation
0.7592
μB

Additional Information

Prototype ID

AB2C3D6_28_spg12

Decomposition

TaN MgTa2N3 VN

Computed at

2024-08-16 01:56:40.847559

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: agm026856941).

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 agm026856941
data_agm026856941
_cell_length_a     6.85268
_cell_length_b     6.85268
_cell_length_c     6.09658
_cell_angle_alpha  78.27030
_cell_angle_beta   78.27030
_cell_angle_gamma  25.74646
_cell_volume       121.62763
_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
  Mg1 Mg 0.50000 0.50000 0.00000 1.00000
  Ta1 Ta 0.50000 0.50000 0.50000 1.00000
  Ta2 Ta 0.82753 0.82753 0.83371 1.00000
  Ta3 Ta 0.17247 0.17247 0.16629 1.00000
  V1 V 0.82143 0.82143 0.31697 1.00000
  V2 V 0.17857 0.17857 0.68303 1.00000
  N1 N 0.33895 0.33895 0.08007 1.00000
  N2 N 0.66330 0.66330 0.42978 1.00000
  N3 N 0.66105 0.66105 0.91993 1.00000
  N4 N 0.99967 0.99967 0.74590 1.00000
  N5 N 0.00033 0.00033 0.25410 1.00000
  N6 N 0.33670 0.33670 0.57022 1.00000
Get direct link