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Nd3In2Ir

Alexandria ALEX

Alex-ID: agm003433293 · Space group: C2/m (#12)

Basic Information

Formula
Nd3In2Ir
Alex-ID
agm003433293
Elements
3
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
358.67
ų
Cell a
8.0581
Å
Cell b
6.8912
Å
Cell c
8.0911
Å
α angle
84.02
°
β angle
79.74
°
γ angle
54.22
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Nd3In2Ir
Nd
6.00 · 50.0%
In
4.00 · 33.3%
Ir
2.00 · 16.7%

Energy & Stability

Energy above hull
0.1615
eV/atom
Formation energy
-0.4041
eV/atom
Corrected total energy
-62.2843
eV
Raw total energy
-62.2843
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0323
eV
DOS at Fermi level
9.0576
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3_1015_spg15

Decomposition

Nd4InIr Nd11In9Ir4

Computed at

2022-02-13 09:09:53.112161

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: agm003433293).

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 agm003433293
data_agm003433293
_cell_length_a     8.05812
_cell_length_b     6.89118
_cell_length_c     8.09110
_cell_angle_alpha  84.02168
_cell_angle_beta   79.73865
_cell_angle_gamma  54.22034
_cell_volume       358.67290
_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 0.45570 0.64030 0.76810 1.00000
  Nd2 Nd 0.32547 1.00000 0.17232 1.00000
  Nd3 Nd 0.54430 0.35970 0.23190 1.00000
  Nd4 Nd 0.90399 0.64030 0.23190 1.00000
  Nd5 Nd 0.09601 0.35970 0.76810 1.00000
  Nd6 Nd 0.67453 0.00000 0.82768 1.00000
  In1 In 0.00000 0.00000 0.00000 1.00000
  In2 In 0.50000 0.00000 0.50000 1.00000
  In3 In 0.12872 0.74256 0.50000 1.00000
  In4 In 0.87128 0.25744 0.50000 1.00000
  Ir1 Ir 0.70755 0.58490 1.00000 1.00000
  Ir2 Ir 0.29245 0.41510 0.00000 1.00000
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