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Nd2(Al3Ir2)3

Alexandria ALEX

Alex-ID: agm005657599 · Space group: P6/mmm (#191)

Alexandria Database API

Basic Information

Formula
Nd2(Al3Ir2)3
Alex-ID
agm005657599
Elements
3
Sites
17
Space group
P6/mmm (#191)
Crystal system
hexagonal
Volume
317.96
ų
Cell a
5.5258
Å
Cell b
5.5258
Å
Cell c
12.0242
Å
α angle
90.00
°
β angle
90.00
°
γ angle
120.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Nd2(Al3Ir2)3
Nd
2.00 · 11.8%
Al
9.00 · 52.9%
Ir
6.00 · 35.3%

Energy & Stability

Energy above hull
0.2675
eV/atom
Formation energy
-0.6130
eV/atom
Corrected total energy
-106.8414
eV
Raw total energy
-106.8414
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
6.0287
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B6C9_22_spg191

Decomposition

Nd(AlIr)2 Nd2(Al3Ir)3 AlIr

Computed at

2023-06-18 19:11:57.848303

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: agm005657599).

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 agm005657599
data_agm005657599
_cell_length_a     5.52579
_cell_length_b     5.52579
_cell_length_c     12.02424
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  119.99999
_cell_volume       317.96284
_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 0.66705 1.00000
  Nd2 Nd 0.00000 0.00000 0.33295 1.00000
  Al1 Al 0.50000 0.00000 0.83932 1.00000
  Al2 Al 0.00000 0.50000 0.83932 1.00000
  Al3 Al 0.50000 0.50000 0.83932 1.00000
  Al4 Al 0.50000 0.00000 0.16068 1.00000
  Al5 Al 0.00000 0.50000 0.16068 1.00000
  Al6 Al 0.50000 0.50000 0.16068 1.00000
  Al7 Al 0.50000 0.00000 0.50000 1.00000
  Al8 Al 0.00000 0.50000 0.50000 1.00000
  Al9 Al 0.50000 0.50000 0.50000 1.00000
  Ir1 Ir 0.33333 0.66667 0.00000 1.00000
  Ir2 Ir 0.66667 0.33333 0.00000 1.00000
  Ir3 Ir 0.33333 0.66667 0.67219 1.00000
  Ir4 Ir 0.66667 0.33333 0.67219 1.00000
  Ir5 Ir 0.66667 0.33333 0.32781 1.00000
  Ir6 Ir 0.33333 0.66667 0.32781 1.00000
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