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HEAS Data Platform · Materials Science Database

Ti3IrN

Alexandria ALEX

Alex-ID: agm005804916 · Space group: Imma (#74)

Alexandria Database API

Basic Information

Formula
Ti3IrN
Alex-ID
agm005804916
Elements
3
Sites
20
Space group
Imma (#74)
Crystal system
orthorhombic
Volume
275.03
ų
Cell a
5.7997
Å
Cell b
5.8389
Å
Cell c
8.1216
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ti3IrN
Ti
12.00 · 60.0%
Ir
4.00 · 20.0%
N
4.00 · 20.0%

Energy & Stability

Energy above hull
0.0000
eV/atom
Formation energy
-1.2449
eV/atom
Corrected total energy
-186.8900
eV
Raw total energy
-186.8900
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0450
eV
DOS at Fermi level
8.3553
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC3_782_spg74

Decomposition

Ti3IrN

Computed at

2023-07-05 03:31:40.272451

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: agm005804916).

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 agm005804916
data_agm005804916
_cell_length_a     5.79966
_cell_length_b     5.83890
_cell_length_c     8.12156
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       275.02569
_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 0.75035 0.24963 0.04429 1.00000
  Ti2 Ti 0.74965 0.74963 0.54429 1.00000
  Ti3 Ti 0.74965 0.74963 0.95571 1.00000
  Ti4 Ti 0.24965 0.75037 0.54429 1.00000
  Ti5 Ti 0.24965 0.75037 0.95571 1.00000
  Ti6 Ti 0.25035 0.25037 0.45571 1.00000
  Ti7 Ti 0.25035 0.25037 0.04429 1.00000
  Ti8 Ti 0.75035 0.24963 0.45571 1.00000
  Ti9 Ti 0.50025 0.07761 0.75000 1.00000
  Ti10 Ti 0.99975 0.57761 0.25000 1.00000
  Ti11 Ti 0.49975 0.92239 0.25000 1.00000
  Ti12 Ti 0.00025 0.42239 0.75000 1.00000
  Ir1 Ir 0.49973 0.50531 0.75000 1.00000
  Ir2 Ir 0.00027 0.00531 0.25000 1.00000
  Ir3 Ir 0.50027 0.49469 0.25000 1.00000
  Ir4 Ir 0.99973 0.99469 0.75000 1.00000
  N1 N 0.00000 0.50000 0.00000 1.00000
  N2 N 0.50000 0.00000 0.50000 1.00000
  N3 N 0.50000 0.00000 0.00000 1.00000
  N4 N 0.00000 0.50000 0.50000 1.00000
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