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Nd2TaIr3

Alexandria ALEX

Alex-ID: agm034392184 · Space group: R-3m (#166)

Alexandria Database API

Basic Information

Formula
Nd2TaIr3
Alex-ID
agm034392184
Elements
3
Sites
6
Space group
R-3m (#166)
Crystal system
trigonal
Volume
119.48
ų
Cell a
5.3247
Å
Cell b
5.3247
Å
Cell c
5.3247
Å
α angle
65.49
°
β angle
65.49
°
γ angle
65.49
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Nd2TaIr3
Nd
2.00 · 33.3%
Ta
1.00 · 16.7%
Ir
3.00 · 50.0%

Energy & Stability

Energy above hull
0.0000
eV/atom
Formation energy
-0.7048
eV/atom
Corrected total energy
-52.2001
eV
Raw total energy
-52.2001
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
3.6730
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3_8_spg166

Decomposition

Nd2TaIr3

Computed at

2025-04-13 16:50:42

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: agm034392184).

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 agm034392184
data_agm034392184
_cell_length_a     5.32468
_cell_length_b     5.32468
_cell_length_c     5.32468
_cell_angle_alpha  65.48640
_cell_angle_beta   65.48640
_cell_angle_gamma  65.48640
_cell_volume       119.48366
_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 0.37506 0.37506 0.37506 1.00000
  Nd2 Nd 0.62494 0.62494 0.62494 1.00000
  Ta1 Ta 0.00000 0.00000 0.00000 1.00000
  Ir1 Ir 0.50000 0.00000 0.00000 1.00000
  Ir2 Ir 0.00000 0.00000 0.50000 1.00000
  Ir3 Ir 0.00000 0.50000 0.00000 1.00000
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