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NdI2

Alexandria ALEX

Alex-ID: agm010194980 · Space group: C2/m (#12)

Basic Information

Formula
NdI2
Alex-ID
agm010194980
Elements
2
Sites
6
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
251.92
ų
Cell a
3.9889
Å
Cell b
8.1202
Å
Cell c
8.4552
Å
α angle
74.48
°
β angle
76.74
°
γ angle
75.87
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
NdI2
Nd
2.00 · 33.3%
I
4.00 · 66.7%

Energy & Stability

Energy above hull
0.0505
eV/atom
Formation energy
-1.2726
eV/atom
Corrected total energy
-23.3809
eV
Raw total energy
-23.3809
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0130
eV
DOS at Fermi level
1.7581
Total magnetisation
0.6389
μB

Additional Information

Prototype ID

AB2_70_spg71

Decomposition

NdI2

Computed at

2025-04-15 18:05:39

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: agm010194980).

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 agm010194980
data_agm010194980
_cell_length_a     3.98891
_cell_length_b     8.12021
_cell_length_c     8.45521
_cell_angle_alpha  74.47608
_cell_angle_beta   76.74470
_cell_angle_gamma  75.86501
_cell_volume       251.92125
_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 0.12786 0.27881 0.46305 1.00000
  Nd2 Nd 0.87214 0.72119 0.53695 1.00000
  I1 I 0.56598 0.59540 0.26663 1.00000
  I2 I 0.43402 0.40460 0.73337 1.00000
  I3 I 0.17344 0.91974 0.74249 1.00000
  I4 I 0.82656 0.08026 0.25751 1.00000
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