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Nd2Al5Ir3

Alexandria ALEX

Alex-ID: agm005620006 · Space group: Cmc2_1 (#36)

Basic Information

Formula
Nd2Al5Ir3
Alex-ID
agm005620006
Elements
3
Sites
20
Space group
Cmc2_1 (#36)
Crystal system
orthorhombic
Volume
374.88
ų
Cell a
4.3148
Å
Cell b
6.8357
Å
Cell c
12.8918
Å
α angle
90.00
°
β angle
99.63
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Nd2Al5Ir3
Nd
4.00 · 20.0%
Al
10.00 · 50.0%
Ir
6.00 · 30.0%

Energy & Stability

Energy above hull
0.0916
eV/atom
Formation energy
-0.7600
eV/atom
Corrected total energy
-124.9113
eV
Raw total energy
-124.9113
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0267
eV
DOS at Fermi level
10.6688
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B3C5_171_spg36

Decomposition

NdAlIr Nd(AlIr)2 Nd2(Al3Ir)3

Computed at

2023-06-13 19:26:29.605763

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: agm005620006).

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 agm005620006
data_agm005620006
_cell_length_a     4.31483
_cell_length_b     6.83568
_cell_length_c     12.89182
_cell_angle_alpha  90.00000
_cell_angle_beta   99.63363
_cell_angle_gamma  90.00000
_cell_volume       374.87944
_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 0.47864 0.77266 0.95728 1.00000
  Nd2 Nd 0.17587 0.71850 0.35174 1.00000
  Nd3 Nd 0.82413 0.21850 0.64826 1.00000
  Nd4 Nd 0.52136 0.27266 0.04272 1.00000
  Al1 Al 0.39995 0.40166 0.79989 1.00000
  Al2 Al 0.28710 0.50874 0.57420 1.00000
  Al3 Al 0.71290 0.00874 0.42580 1.00000
  Al4 Al 0.12878 0.24479 0.25757 1.00000
  Al5 Al 0.29304 0.90180 0.58607 1.00000
  Al6 Al 0.94309 0.10419 0.88619 1.00000
  Al7 Al 0.70696 0.40180 0.41393 1.00000
  Al8 Al 0.87122 0.74479 0.74243 1.00000
  Al9 Al 0.05691 0.60419 0.11381 1.00000
  Al10 Al 0.60005 0.90166 0.20011 1.00000
  Ir1 Ir 0.77234 0.70388 0.54468 1.00000
  Ir2 Ir 0.60921 0.52243 0.21843 1.00000
  Ir3 Ir 0.05104 0.98615 0.10207 1.00000
  Ir4 Ir 0.22766 0.20388 0.45532 1.00000
  Ir5 Ir 0.94896 0.48615 0.89793 1.00000
  Ir6 Ir 0.39079 0.02243 0.78157 1.00000
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