Navigation

HEAS Data Platform · Materials Science Database

TiNb14Ir

Alexandria ALEX

Alex-ID: agm005807522 · Space group: Cmmm (#65)

Basic Information

Formula
TiNb14Ir
Alex-ID
agm005807522
Elements
3
Sites
16
Space group
Cmmm (#65)
Crystal system
orthorhombic
Volume
285.10
ų
Cell a
5.7060
Å
Cell b
5.7060
Å
Cell c
9.2829
Å
α angle
90.00
°
β angle
90.00
°
γ angle
109.39
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
TiNb14Ir
Ti
1.00 · 6.3%
Nb
14.00 · 87.5%
Ir
1.00 · 6.3%

Energy & Stability

Energy above hull
0.0312
eV/atom
Formation energy
-0.1081
eV/atom
Corrected total energy
-159.4623
eV
Raw total energy
-159.4623
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
26.2267
Total magnetisation
-0.0007
μB

Additional Information

Prototype ID

ABC14_4_spg38

Decomposition

Ti4Nb3Ir2 TiNb17 Nb15Ir

Computed at

2023-07-19 04:47:33.546818

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: agm005807522).

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 agm005807522
data_agm005807522
_cell_length_a     5.70601
_cell_length_b     5.70601
_cell_length_c     9.28292
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  109.38896
_cell_volume       285.09736
_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 0.12494 0.87506 0.50000 1.00000
  Nb1 Nb 0.12502 0.87498 0.00000 1.00000
  Nb2 Nb 0.62501 0.37499 0.00000 1.00000
  Nb3 Nb 0.12503 0.37507 0.50000 1.00000
  Nb4 Nb 0.12503 0.37500 0.00000 1.00000
  Nb5 Nb 0.62493 0.87497 0.50000 1.00000
  Nb6 Nb 0.62500 0.87497 0.00000 1.00000
  Nb7 Nb 0.37686 0.12683 0.74532 1.00000
  Nb8 Nb 0.37686 0.12683 0.25468 1.00000
  Nb9 Nb 0.87317 0.62314 0.74532 1.00000
  Nb10 Nb 0.87317 0.62314 0.25468 1.00000
  Nb11 Nb 0.37251 0.62749 0.74529 1.00000
  Nb12 Nb 0.37251 0.62749 0.25471 1.00000
  Nb13 Nb 0.87749 0.12251 0.74525 1.00000
  Nb14 Nb 0.87749 0.12251 0.25475 1.00000
  Ir1 Ir 0.62497 0.37503 0.50000 1.00000
Get direct link