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Ba4TiN4

Alexandria ALEX

Alex-ID: agm003221978 · Space group: P-1 (#2)

Basic Information

Formula
Ba4TiN4
Alex-ID
agm003221978
Elements
3
Sites
18
Space group
P-1 (#2)
Crystal system
triclinic
Volume
397.02
ų
Cell a
6.8281
Å
Cell b
6.9178
Å
Cell c
9.6722
Å
α angle
72.38
°
β angle
80.34
°
γ angle
65.92
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ba4TiN4
Ba
8.00 · 44.4%
Ti
2.00 · 11.1%
N
8.00 · 44.4%

Energy & Stability

Energy above hull
0.0537
eV/atom
Formation energy
-0.9365
eV/atom
Corrected total energy
-111.6493
eV
Raw total energy
-111.6493
eV

Electronic Structure

Indirect band gap
0.8513
eV
Direct band gap
0.8513
eV
DOS at Fermi level
-0.0225
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB4C4_14_spg2

Decomposition

Ba2N Ba5(TiN3)2 BaN2

Computed at

2021-12-07 09:26:03.057669

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: agm003221978).

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 agm003221978
data_agm003221978
_cell_length_a     6.82812
_cell_length_b     6.91775
_cell_length_c     9.67224
_cell_angle_alpha  72.37506
_cell_angle_beta   80.34099
_cell_angle_gamma  65.92084
_cell_volume       397.02071
_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 0.77815 0.57744 0.15239 1.00000
  Ba2 Ba 0.22185 0.42256 0.84761 1.00000
  Ba3 Ba 0.73895 0.22691 0.96311 1.00000
  Ba4 Ba 0.26105 0.77309 0.03689 1.00000
  Ba5 Ba 0.71536 0.50481 0.56255 1.00000
  Ba6 Ba 0.28464 0.49519 0.43745 1.00000
  Ba7 Ba 0.21568 0.96707 0.62020 1.00000
  Ba8 Ba 0.78432 0.03293 0.37980 1.00000
  Ti1 Ti 0.73495 0.84103 0.75528 1.00000
  Ti2 Ti 0.26505 0.15897 0.24472 1.00000
  N1 N 0.95620 0.69180 0.62221 1.00000
  N2 N 0.04380 0.30820 0.37779 1.00000
  N3 N 0.90946 0.81376 0.91079 1.00000
  N4 N 0.09054 0.18624 0.08921 1.00000
  N5 N 0.54836 0.67307 0.81789 1.00000
  N6 N 0.45164 0.32693 0.18211 1.00000
  N7 N 0.42989 0.85819 0.35976 1.00000
  N8 N 0.57011 0.14181 0.64024 1.00000
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