Navigation

HEAS Data Platform · Materials Science Database

BaTiN2

Alexandria ALEX

Alex-ID: agm005493898 · Space group: P6_3/mmc (#194)

Alexandria Database API

Basic Information

Formula
BaTiN2
Alex-ID
agm005493898
Elements
3
Sites
8
Space group
P6_3/mmc (#194)
Crystal system
hexagonal
Volume
114.13
ų
Cell a
3.2776
Å
Cell b
3.2776
Å
Cell c
12.2675
Å
α angle
90.00
°
β angle
90.00
°
γ angle
120.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
BaTiN2
Ba
2.00 · 25.0%
Ti
2.00 · 25.0%
N
4.00 · 50.0%

Energy & Stability

Energy above hull
0.4280
eV/atom
Formation energy
-1.0164
eV/atom
Corrected total energy
-59.5763
eV
Raw total energy
-59.5763
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.1667
eV
DOS at Fermi level
1.0054
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2_81_spg194

Decomposition

BaTiN2

Computed at

2023-03-19 02:44:23.619238

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: agm005493898).

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 agm005493898
data_agm005493898
_cell_length_a     3.27758
_cell_length_b     3.27758
_cell_length_c     12.26749
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  120.00000
_cell_volume       114.12793
_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
  Ba1 Ba 0.33333 0.66667 0.75000 1.00000
  Ba2 Ba 0.66667 0.33333 0.25000 1.00000
  Ti1 Ti 0.00000 0.00000 0.00000 1.00000
  Ti2 Ti 0.00000 0.00000 0.50000 1.00000
  N1 N 0.66667 0.33333 0.91204 1.00000
  N2 N 0.33333 0.66667 0.08796 1.00000
  N3 N 0.33333 0.66667 0.41204 1.00000
  N4 N 0.66667 0.33333 0.58796 1.00000
Get direct link