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Nd3Al2Ir7

Alexandria ALEX

Alex-ID: agm026003802 · Space group: R-3m (#166)

Basic Information

Formula
Nd3Al2Ir7
Alex-ID
agm026003802
Elements
3
Sites
12
Space group
R-3m (#166)
Crystal system
trigonal
Volume
218.83
ų
Cell a
8.8253
Å
Cell b
8.8253
Å
Cell c
8.8253
Å
α angle
36.60
°
β angle
36.60
°
γ angle
36.60
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Nd3Al2Ir7
Nd
3.00 · 25.0%
Al
2.00 · 16.7%
Ir
7.00 · 58.3%

Energy & Stability

Energy above hull
0.0050
eV/atom
Formation energy
-0.7716
eV/atom
Corrected total energy
-93.0950
eV
Raw total energy
-93.0950
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
7.8654
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B3C7_62_spg12

Decomposition

Nd2AlIr3 AlIr NdIr2

Computed at

2025-05-15 09:24:15

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: agm026003802).

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 agm026003802
data_agm026003802
_cell_length_a     8.82533
_cell_length_b     8.82533
_cell_length_c     8.82533
_cell_angle_alpha  36.60458
_cell_angle_beta   36.60458
_cell_angle_gamma  36.60458
_cell_volume       218.83401
_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
  Nd2 Nd 0.14093 0.14093 0.14093 1.00000
  Nd3 Nd 0.85907 0.85907 0.85907 1.00000
  Al1 Al 0.33570 0.33570 0.33570 1.00000
  Al2 Al 0.66430 0.66430 0.66430 1.00000
  Ir1 Ir 0.50000 0.50000 0.50000 1.00000
  Ir2 Ir 0.07552 0.58329 0.58329 1.00000
  Ir3 Ir 0.58329 0.58329 0.07552 1.00000
  Ir4 Ir 0.58329 0.07552 0.58329 1.00000
  Ir5 Ir 0.92448 0.41671 0.41671 1.00000
  Ir6 Ir 0.41671 0.92448 0.41671 1.00000
  Ir7 Ir 0.41671 0.41671 0.92448 1.00000
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