Navigation

HEAS Data Platform · Materials Science Database

CaTi3(VN3)2

Alexandria ALEX

Alex-ID: agm045226596 · Space group: C2/m (#12)

Basic Information

Formula
CaTi3(VN3)2
Alex-ID
agm045226596
Elements
4
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
119.64
ų
Cell a
5.2678
Å
Cell b
5.2678
Å
Cell c
5.2579
Å
α angle
80.32
°
β angle
80.32
°
γ angle
119.54
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CaTi3(VN3)2
Ca
1.00 · 8.3%
Ti
3.00 · 25.0%
V
2.00 · 16.7%
N
6.00 · 50.0%

Energy & Stability

Energy above hull
0.1698
eV/atom
Formation energy
-1.4648
eV/atom
Corrected total energy
-109.2161
eV
Raw total energy
-109.2161
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0039
eV
DOS at Fermi level
6.8199
Total magnetisation
1.5355
μB

Additional Information

Prototype ID

AB2C3D6_1_spg12

Decomposition

TiN Ca2VN3 VN

Computed at

2024-08-14 17:04:02.701514

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: agm045226596).

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 agm045226596
data_agm045226596
_cell_length_a     5.26778
_cell_length_b     5.26778
_cell_length_c     5.25791
_cell_angle_alpha  80.31563
_cell_angle_beta   80.31563
_cell_angle_gamma  119.54048
_cell_volume       119.64281
_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
  Ca1 Ca 0.00000 0.00000 0.00000 1.00000
  Ti1 Ti 0.83274 0.16726 0.50000 1.00000
  Ti2 Ti 0.16726 0.83274 0.50000 1.00000
  Ti3 Ti 0.50000 0.50000 0.50000 1.00000
  V1 V 0.66022 0.33978 0.00000 1.00000
  V2 V 0.33978 0.66022 0.00000 1.00000
  N1 N 0.56065 0.91186 0.26262 1.00000
  N2 N 0.73491 0.73491 0.74256 1.00000
  N3 N 0.43935 0.08814 0.73738 1.00000
  N4 N 0.91186 0.56065 0.26262 1.00000
  N5 N 0.26509 0.26509 0.25744 1.00000
  N6 N 0.08814 0.43935 0.73738 1.00000
Get direct link