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Nd3NiI3

Alexandria ALEX

Alex-ID: agm045705698 · Space group: I4_132 (#214)

Alexandria Database API

Basic Information

Formula
Nd3NiI3
Alex-ID
agm045705698
Elements
3
Sites
28
Space group
I4_132 (#214)
Crystal system
cubic
Volume
951.49
ų
Cell a
10.7319
Å
Cell b
10.7319
Å
Cell c
10.7319
Å
α angle
109.47
°
β angle
109.47
°
γ angle
109.47
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Nd3NiI3
Nd
12.00 · 42.9%
Ni
4.00 · 14.3%
I
12.00 · 42.9%

Energy & Stability

Energy above hull
0.0015
eV/atom
Formation energy
-0.9641
eV/atom
Corrected total energy
-125.9994
eV
Raw total energy
-125.9994
eV

Electronic Structure

Indirect band gap
0.0287
eV
Direct band gap
0.0287
eV
DOS at Fermi level
21.4335
Total magnetisation
0.0022
μB

Additional Information

Prototype ID

AB3C3_2698_spg98

Decomposition

Nd4NiI5 Nd2Ni2I Nd

Computed at

2025-01-15 04:25:49

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: agm045705698).

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 agm045705698
data_agm045705698
_cell_length_a     10.73187
_cell_length_b     10.73187
_cell_length_c     10.73187
_cell_angle_alpha  109.47122
_cell_angle_beta   109.47122
_cell_angle_gamma  109.47122
_cell_volume       951.48984
_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 0.47775 0.22775 0.45550 1.00000
  Nd2 Nd 0.22775 0.27225 0.75000 1.00000
  Nd3 Nd 0.02225 0.47775 0.75000 1.00000
  Nd4 Nd 0.45550 0.47775 0.22775 1.00000
  Nd5 Nd 0.75000 0.22775 0.27225 1.00000
  Nd6 Nd 0.27225 0.02225 0.04450 1.00000
  Nd7 Nd 0.04450 0.27225 0.02225 1.00000
  Nd8 Nd 0.75000 0.02225 0.47775 1.00000
  Nd9 Nd 0.22775 0.45550 0.47775 1.00000
  Nd10 Nd 0.47775 0.75000 0.02225 1.00000
  Nd11 Nd 0.02225 0.04450 0.27225 1.00000
  Nd12 Nd 0.27225 0.75000 0.22775 1.00000
  Ni1 Ni 0.25000 0.25000 0.25000 1.00000
  Ni2 Ni 0.00000 0.25000 0.50000 1.00000
  Ni3 Ni 0.25000 0.50000 0.00000 1.00000
  Ni4 Ni 0.50000 0.00000 0.25000 1.00000
  I1 I 0.75955 0.74045 0.25000 1.00000
  I2 I 0.50955 0.75955 0.51910 1.00000
  I3 I 0.74045 0.99045 0.98090 1.00000
  I4 I 0.25000 0.75955 0.74045 1.00000
  I5 I 0.98090 0.74045 0.99045 1.00000
  I6 I 0.99045 0.50955 0.25000 1.00000
  I7 I 0.51910 0.50955 0.75955 1.00000
  I8 I 0.25000 0.99045 0.50955 1.00000
  I9 I 0.74045 0.25000 0.75955 1.00000
  I10 I 0.99045 0.98090 0.74045 1.00000
  I11 I 0.50955 0.25000 0.99045 1.00000
  I12 I 0.75955 0.51910 0.50955 1.00000
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