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Nd4In

Alexandria ALEX

Alex-ID: agm008043352 · Space group: I4/m (#87)

Basic Information

Formula
Nd4In
Alex-ID
agm008043352
Elements
2
Sites
5
Space group
I4/m (#87)
Crystal system
tetragonal
Volume
158.60
ų
Cell a
6.1885
Å
Cell b
6.1885
Å
Cell c
6.1885
Å
α angle
99.08
°
β angle
99.08
°
γ angle
133.18
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Nd4In
Nd
4.00 · 80.0%
In
1.00 · 20.0%

Energy & Stability

Energy above hull
0.0296
eV/atom
Formation energy
-0.1807
eV/atom
Corrected total energy
-22.7627
eV
Raw total energy
-22.7627
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
5.1624
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB4_1669_spg97

Decomposition

Nd3In Nd

Computed at

2024-03-06 08:19:44.404520

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: agm008043352).

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 agm008043352
data_agm008043352
_cell_length_a     6.18851
_cell_length_b     6.18851
_cell_length_c     6.18851
_cell_angle_alpha  99.08286
_cell_angle_beta   99.08286
_cell_angle_gamma  133.17859
_cell_volume       158.60250
_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 0.61181 0.79935 0.41116 1.00000
  Nd2 Nd 0.38819 0.20065 0.58884 1.00000
  Nd3 Nd 0.20065 0.61181 0.81246 1.00000
  Nd4 Nd 0.79935 0.38819 0.18754 1.00000
  In1 In 0.00000 0.00000 0.00000 1.00000
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