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Nd3In2

Alexandria ALEX

Alex-ID: agm013131000 · Space group: Immm (#71)

Basic Information

Formula
Nd3In2
Alex-ID
agm013131000
Elements
2
Sites
5
Space group
Immm (#71)
Crystal system
orthorhombic
Volume
155.52
ų
Cell a
6.1151
Å
Cell b
6.1151
Å
Cell c
7.2130
Å
α angle
53.82
°
β angle
126.18
°
γ angle
130.69
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Nd3In2
Nd
3.00 · 60.0%
In
2.00 · 40.0%

Energy & Stability

Energy above hull
0.0225
eV/atom
Formation energy
-0.3694
eV/atom
Corrected total energy
-21.7036
eV
Raw total energy
-21.7036
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
4.8530
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B3_97_spg166

Decomposition

Nd2In NdIn

Computed at

2025-04-16 01:02:46

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: agm013131000).

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 agm013131000
data_agm013131000
_cell_length_a     6.11509
_cell_length_b     6.11509
_cell_length_c     7.21304
_cell_angle_alpha  53.82327
_cell_angle_beta   126.17673
_cell_angle_gamma  130.68637
_cell_volume       155.51813
_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 0.19373 0.80627 0.19377 1.00000
  Nd2 Nd 0.80627 0.19373 0.80623 1.00000
  Nd3 Nd 0.00000 0.00000 0.50000 1.00000
  In1 In 0.50000 0.50000 0.79401 1.00000
  In2 In 0.50000 0.50000 0.20599 1.00000
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