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Na2NdI6

Alexandria ALEX

Alex-ID: agm003505263 · Space group: C2/m (#12)

Basic Information

Formula
Na2NdI6
Alex-ID
agm003505263
Elements
3
Sites
9
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
391.97
ų
Cell a
4.8379
Å
Cell b
6.9195
Å
Cell c
13.0766
Å
α angle
73.79
°
β angle
79.34
°
γ angle
69.54
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Na2NdI6
Na
2.00 · 22.2%
Nd
1.00 · 11.1%
I
6.00 · 66.7%

Energy & Stability

Energy above hull
0.1282
eV/atom
Formation energy
-1.0622
eV/atom
Corrected total energy
-26.2713
eV
Raw total energy
-26.2713
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
2.3691
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C6_1188_spg12

Decomposition

NdI3 I NaI

Computed at

2022-04-25 12:14:04.807520

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: agm003505263).

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 agm003505263
data_agm003505263
_cell_length_a     4.83792
_cell_length_b     6.91950
_cell_length_c     13.07658
_cell_angle_alpha  73.79268
_cell_angle_beta   79.33979
_cell_angle_gamma  69.53800
_cell_volume       391.96861
_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
  Na1 Na 0.22184 0.72747 0.82885 1.00000
  Na2 Na 0.77816 0.27253 0.17115 1.00000
  Nd1 Nd 0.00000 0.50000 0.50000 1.00000
  I1 I 0.63041 0.75103 0.98814 1.00000
  I2 I 0.36959 0.24897 0.01186 1.00000
  I3 I 0.98624 0.75954 0.26799 1.00000
  I4 I 0.33576 0.75685 0.57162 1.00000
  I5 I 0.01376 0.24046 0.73201 1.00000
  I6 I 0.66424 0.24315 0.42838 1.00000
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