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TiNbIr

Alexandria ALEX

Alex-ID: agm005678548 · Space group: Cm (#8)

Basic Information

Formula
TiNbIr
Alex-ID
agm005678548
Elements
3
Sites
6
Space group
Cm (#8)
Crystal system
monoclinic
Volume
98.10
ų
Cell a
3.3569
Å
Cell b
5.1854
Å
Cell c
6.1945
Å
α angle
74.94
°
β angle
90.00
°
γ angle
71.11
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
TiNbIr
Ti
2.00 · 33.3%
Nb
2.00 · 33.3%
Ir
2.00 · 33.3%

Energy & Stability

Energy above hull
0.2114
eV/atom
Formation energy
-0.4377
eV/atom
Corrected total energy
-56.2777
eV
Raw total energy
-56.2777
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0126
eV
DOS at Fermi level
5.3043
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC_230_spg8

Decomposition

Ti4NbIr3 Nb3Ir

Computed at

2023-06-18 13:08:08.103807

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: agm005678548).

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 agm005678548
data_agm005678548
_cell_length_a     3.35691
_cell_length_b     5.18539
_cell_length_c     6.19447
_cell_angle_alpha  74.94332
_cell_angle_beta   90.00001
_cell_angle_gamma  71.11374
_cell_volume       98.10100
_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 0.60574 0.45015 0.98825 1.00000
  Ti2 Ti 0.28401 0.09360 0.30843 1.00000
  Nb1 Nb 0.28293 0.09576 0.81036 1.00000
  Nb2 Nb 0.95459 0.75245 0.62920 1.00000
  Ir1 Ir 0.93913 0.78337 0.13031 1.00000
  Ir2 Ir 0.62854 0.40454 0.48407 1.00000
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