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Nd8In2Ir3

Alexandria ALEX

Alex-ID: agm005643142 · Space group: Cmmm (#65)

Basic Information

Formula
Nd8In2Ir3
Alex-ID
agm005643142
Elements
3
Sites
13
Space group
Cmmm (#65)
Crystal system
orthorhombic
Volume
392.66
ų
Cell a
5.0812
Å
Cell b
10.2299
Å
Cell c
9.1183
Å
α angle
124.06
°
β angle
90.02
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Nd8In2Ir3
Nd
8.00 · 61.5%
In
2.00 · 15.4%
Ir
3.00 · 23.1%

Energy & Stability

Energy above hull
0.1524
eV/atom
Formation energy
-0.3906
eV/atom
Corrected total energy
-75.3796
eV
Raw total energy
-75.3796
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
12.2026
Total magnetisation
0.0004
μB

Additional Information

Prototype ID

A2B3C8_378_spg65

Decomposition

Nd4InIr Nd11In9Ir4 Nd5Ir3

Computed at

2023-06-18 16:58:47.575720

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: agm005643142).

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 agm005643142
data_agm005643142
_cell_length_a     5.08120
_cell_length_b     10.22991
_cell_length_c     9.11826
_cell_angle_alpha  124.06103
_cell_angle_beta   90.01682
_cell_angle_gamma  89.99983
_cell_volume       392.65553
_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 0.99992 0.61092 0.22153 1.00000
  Nd2 Nd 0.00008 0.38908 0.77847 1.00000
  Nd3 Nd 0.99991 0.11309 0.22588 1.00000
  Nd4 Nd 0.00009 0.88691 0.77412 1.00000
  Nd5 Nd 0.50008 0.64214 0.77592 1.00000
  Nd6 Nd 0.50008 0.13272 0.77455 1.00000
  Nd7 Nd 0.49992 0.86728 0.22545 1.00000
  Nd8 Nd 0.49992 0.35786 0.22408 1.00000
  In1 In 0.49999 0.25637 0.51189 1.00000
  In2 In 0.50001 0.74363 0.48811 1.00000
  Ir1 Ir 0.50000 0.00000 0.00000 1.00000
  Ir2 Ir 0.00001 0.25585 0.99985 1.00000
  Ir3 Ir 0.99999 0.74415 0.00015 1.00000
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