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NdTiNbIr2

Alexandria ALEX

Alex-ID: agm005017583 · Space group: I-4m2 (#119)

Basic Information

Formula
NdTiNbIr2
Alex-ID
agm005017583
Elements
4
Sites
5
Space group
I-4m2 (#119)
Crystal system
tetragonal
Volume
102.70
ų
Cell a
4.3991
Å
Cell b
4.3991
Å
Cell c
6.1512
Å
α angle
110.95
°
β angle
110.95
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
NdTiNbIr2
Nd
1.00 · 20.0%
Ti
1.00 · 20.0%
Nb
1.00 · 20.0%
Ir
2.00 · 40.0%

Energy & Stability

Energy above hull
0.0000
eV/atom
Formation energy
-0.6841
eV/atom
Corrected total energy
-43.8794
eV
Raw total energy
-43.8794
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0184
eV
DOS at Fermi level
3.2172
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABCD2_49_spg119

Decomposition

NdTiNbIr2

Computed at

2022-07-05 04:45:07.030614

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: agm005017583).

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 agm005017583
data_agm005017583
_cell_length_a     4.39913
_cell_length_b     4.39913
_cell_length_c     6.15121
_cell_angle_alpha  110.95183
_cell_angle_beta   110.95183
_cell_angle_gamma  90.00000
_cell_volume       102.69734
_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
  Nd1 Nd 0.00000 0.00000 0.00000 1.00000
  Ti1 Ti 0.25000 0.75000 0.50000 1.00000
  Nb1 Nb 0.75000 0.25000 0.50000 1.00000
  Ir1 Ir 0.62356 0.62356 0.24713 1.00000
  Ir2 Ir 0.37644 0.37644 0.75287 1.00000
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