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Ti7Ni3N10

Alexandria ALEX

Alex-ID: agm005227899 · Space group: Imm2 (#44)

Basic Information

Formula
Ti7Ni3N10
Alex-ID
agm005227899
Elements
3
Sites
20
Space group
Imm2 (#44)
Crystal system
orthorhombic
Volume
191.45
ų
Cell a
7.9678
Å
Cell b
7.9678
Å
Cell c
7.9678
Å
α angle
142.78
°
β angle
140.94
°
γ angle
55.06
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ti7Ni3N10
Ti
7.00 · 35.0%
Ni
3.00 · 15.0%
N
10.00 · 50.0%

Energy & Stability

Energy above hull
0.2721
eV/atom
Formation energy
-1.0945
eV/atom
Corrected total energy
-174.0303
eV
Raw total energy
-174.0303
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0398
eV
DOS at Fermi level
11.2399
Total magnetisation
-0.0012
μB

Additional Information

Prototype ID

A3B7C10_9_spg44

Decomposition

Ti5N6 Ni3N NiN2

Computed at

2023-05-08 06:29:19.076274

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: agm005227899).

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 agm005227899
data_agm005227899
_cell_length_a     7.96777
_cell_length_b     7.96777
_cell_length_c     7.96777
_cell_angle_alpha  142.77716
_cell_angle_beta   140.93637
_cell_angle_gamma  55.05880
_cell_volume       191.44807
_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 0.09980 0.59908 0.49928 1.00000
  Ti2 Ti 0.19975 0.19666 0.99691 1.00000
  Ti3 Ti 0.39924 0.38795 0.98871 1.00000
  Ti4 Ti 0.50000 0.99427 0.49427 1.00000
  Ti5 Ti 0.60076 0.58947 0.98871 1.00000
  Ti6 Ti 0.80025 0.79717 0.99691 1.00000
  Ti7 Ti 0.90020 0.39948 0.49928 1.00000
  Ni1 Ni 0.00000 0.05565 0.05565 1.00000
  Ni2 Ni 0.29804 0.84789 0.54984 1.00000
  Ni3 Ni 0.70196 0.25180 0.54984 1.00000
  N1 N 0.04298 0.45178 0.89336 1.00000
  N2 N 0.14793 0.06435 0.41353 1.00000
  N3 N 0.26120 0.64151 0.90270 1.00000
  N4 N 0.34918 0.26561 0.41353 1.00000
  N5 N 0.44158 0.85038 0.89336 1.00000
  N6 N 0.55842 0.45178 0.40881 1.00000
  N7 N 0.65082 0.06435 0.91643 1.00000
  N8 N 0.73880 0.64151 0.38031 1.00000
  N9 N 0.85207 0.26561 0.91643 1.00000
  N10 N 0.95702 0.85038 0.40881 1.00000
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