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Nd3Al7Ir4

Alexandria ALEX

Alex-ID: agm005703302 · Space group: C2/m (#12)

Basic Information

Formula
Nd3Al7Ir4
Alex-ID
agm005703302
Elements
3
Sites
14
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
265.53
ų
Cell a
4.2951
Å
Cell b
8.1678
Å
Cell c
8.4475
Å
α angle
70.89
°
β angle
75.27
°
γ angle
74.76
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Nd3Al7Ir4
Nd
3.00 · 21.4%
Al
7.00 · 50.0%
Ir
4.00 · 28.6%

Energy & Stability

Energy above hull
0.0702
eV/atom
Formation energy
-0.7744
eV/atom
Corrected total energy
-86.8217
eV
Raw total energy
-86.8217
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0009
eV
DOS at Fermi level
7.3256
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A3B4C7_8_spg12

Decomposition

NdAlIr Nd(AlIr)2 Nd2(Al3Ir)3

Computed at

2023-06-29 15:49:23.414536

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: agm005703302).

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 agm005703302
data_agm005703302
_cell_length_a     4.29505
_cell_length_b     8.16776
_cell_length_c     8.44751
_cell_angle_alpha  70.88901
_cell_angle_beta   75.27262
_cell_angle_gamma  74.75618
_cell_volume       265.52711
_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 0.30836 0.18507 0.19821 1.00000
  Nd2 Nd 0.69164 0.81493 0.80179 1.00000
  Nd3 Nd 0.00000 0.50000 0.50000 1.00000
  Al1 Al 0.31535 0.84502 0.52429 1.00000
  Al2 Al 0.49566 0.22022 0.78845 1.00000
  Al3 Al 0.84163 0.39518 0.92157 1.00000
  Al4 Al 0.68465 0.15498 0.47571 1.00000
  Al5 Al 0.15837 0.60482 0.07843 1.00000
  Al6 Al 0.00000 0.00000 0.00000 1.00000
  Al7 Al 0.50434 0.77978 0.21155 1.00000
  Ir1 Ir 0.66148 0.46071 0.21633 1.00000
  Ir2 Ir 0.33852 0.53929 0.78367 1.00000
  Ir3 Ir 0.88955 0.88773 0.33316 1.00000
  Ir4 Ir 0.11045 0.11227 0.66684 1.00000
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