Navigation

HEAS Data Platform · Materials Science Database

Ti2Mn(VN2)3

Alexandria ALEX

Alex-ID: agm031825641 · Space group: C2/m (#12)

Basic Information

Formula
Ti2Mn(VN2)3
Alex-ID
agm031825641
Elements
4
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
109.53
ų
Cell a
6.6186
Å
Cell b
6.6186
Å
Cell c
5.9265
Å
α angle
76.69
°
β angle
76.69
°
γ angle
25.73
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ti2Mn(VN2)3
Ti
2.00 · 16.7%
Mn
1.00 · 8.3%
V
3.00 · 25.0%
N
6.00 · 50.0%

Energy & Stability

Energy above hull
0.1116
eV/atom
Formation energy
-1.2819
eV/atom
Corrected total energy
-115.4131
eV
Raw total energy
-115.4131
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0042
eV
DOS at Fermi level
5.7070
Total magnetisation
3.4281
μB

Additional Information

Prototype ID

AB2C3D6_28_spg12

Decomposition

Ti3MnN4 MnN VN

Computed at

2024-08-08 02:32:35.442902

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: agm031825641).

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 agm031825641
data_agm031825641
_cell_length_a     6.61859
_cell_length_b     6.61859
_cell_length_c     5.92651
_cell_angle_alpha  76.68674
_cell_angle_beta   76.68674
_cell_angle_gamma  25.73362
_cell_volume       109.53205
_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 0.16387 0.16387 0.67152 1.00000
  Ti2 Ti 0.83613 0.83613 0.32848 1.00000
  Mn1 Mn 0.50000 0.50000 0.00000 1.00000
  V1 V 0.50000 0.50000 0.50000 1.00000
  V2 V 0.15906 0.15906 0.17780 1.00000
  V3 V 0.84094 0.84094 0.82220 1.00000
  N1 N 0.66774 0.66774 0.92365 1.00000
  N2 N 0.33413 0.33413 0.58235 1.00000
  N3 N 0.33226 0.33226 0.07635 1.00000
  N4 N 0.99993 0.99993 0.24970 1.00000
  N5 N 0.00007 0.00007 0.75030 1.00000
  N6 N 0.66587 0.66587 0.41765 1.00000
Get direct link