Navigation

HEAS Data Platform · Materials Science Database

TiCr7N8

Alexandria ALEX

Alex-ID: agm044296430 · Space group: Fm-3m (#225)

Alexandria Database API

Basic Information

Formula
TiCr7N8
Alex-ID
agm044296430
Elements
3
Sites
16
Space group
Fm-3m (#225)
Crystal system
cubic
Volume
144.61
ų
Cell a
5.8917
Å
Cell b
5.8917
Å
Cell c
5.8917
Å
α angle
60.00
°
β angle
60.00
°
γ angle
60.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
TiCr7N8
Ti
1.00 · 6.3%
Cr
7.00 · 43.8%
N
8.00 · 50.0%

Energy & Stability

Energy above hull
0.1415
eV/atom
Formation energy
-0.7260
eV/atom
Corrected total energy
-150.4950
eV
Raw total energy
-150.4950
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
16.5625
Total magnetisation
17.4297
μB

Additional Information

Prototype ID

AB7C8_4_spg225

Decomposition

CrN TiN

Computed at

2024-08-08 03:04:20.091522

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: agm044296430).

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 agm044296430
data_agm044296430
_cell_length_a     5.89170
_cell_length_b     5.89170
_cell_length_c     5.89170
_cell_angle_alpha  60.00000
_cell_angle_beta   60.00000
_cell_angle_gamma  60.00000
_cell_volume       144.61306
_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 0.00000 0.00000 0.00000 1.00000
  Cr1 Cr 0.50000 0.50000 0.50000 1.00000
  Cr2 Cr 0.50000 0.00000 0.50000 1.00000
  Cr3 Cr 0.00000 0.00000 0.50000 1.00000
  Cr4 Cr 0.00000 0.50000 0.50000 1.00000
  Cr5 Cr 0.50000 0.50000 0.00000 1.00000
  Cr6 Cr 0.50000 0.00000 0.00000 1.00000
  Cr7 Cr 0.00000 0.50000 0.00000 1.00000
  N1 N 0.25291 0.74709 0.74709 1.00000
  N2 N 0.25291 0.25291 0.74709 1.00000
  N3 N 0.25000 0.25000 0.25000 1.00000
  N4 N 0.74709 0.25291 0.74709 1.00000
  N5 N 0.25291 0.74709 0.25291 1.00000
  N6 N 0.75000 0.75000 0.75000 1.00000
  N7 N 0.74709 0.74709 0.25291 1.00000
  N8 N 0.74709 0.25291 0.25291 1.00000
Get direct link