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NdI2

Alexandria ALEX

Alex-ID: agm003295166 · Space group: Fd-3m (#227)

Basic Information

Formula
NdI2
Alex-ID
agm003295166
Elements
2
Sites
12
Space group
Fd-3m (#227)
Crystal system
cubic
Volume
474.44
ų
Cell a
8.7452
Å
Cell b
8.7452
Å
Cell c
8.7714
Å
α angle
120.00
°
β angle
120.00
°
γ angle
89.97
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
NdI2
Nd
4.00 · 33.3%
I
8.00 · 66.7%

Energy & Stability

Energy above hull
0.0581
eV/atom
Formation energy
-1.2650
eV/atom
Corrected total energy
-46.6699
eV
Raw total energy
-46.6699
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0053
eV
DOS at Fermi level
8.1334
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2_113_spg109

Decomposition

NdI2

Computed at

2022-01-17 08:04:43.246997

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: agm003295166).

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 agm003295166
data_agm003295166
_cell_length_a     8.74515
_cell_length_b     8.74515
_cell_length_c     8.77143
_cell_angle_alpha  120.00040
_cell_angle_beta   120.00047
_cell_angle_gamma  89.97480
_cell_volume       474.43865
_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 0.99994 0.74990 0.99988 1.00000
  Nd2 Nd 0.49998 0.74994 0.49988 1.00000
  Nd3 Nd 0.99990 0.74994 0.49988 1.00000
  Nd4 Nd 0.99994 0.24998 0.99988 1.00000
  I1 I 0.27331 0.00706 0.01437 1.00000
  I2 I 0.74263 0.00877 0.48536 1.00000
  I3 I 0.74278 0.47644 0.48530 1.00000
  I4 I 0.74115 0.00721 0.01430 1.00000
  I5 I 0.25721 0.49115 0.51430 1.00000
  I6 I 0.72644 0.49278 0.98530 1.00000
  I7 I 0.25877 0.49263 0.98536 1.00000
  I8 I 0.25706 0.02331 0.51437 1.00000
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