Navigation

HEAS Data Platform · Materials Science Database

Na2NdIO6

Alexandria ALEX

Alex-ID: agm055984331 · Space group: P2_1/c (#14)

Alexandria Database API

Basic Information

Formula
Na2NdIO6
Alex-ID
agm055984331
Elements
4
Sites
20
Space group
P2_1/c (#14)
Crystal system
monoclinic
Volume
274.75
ų
Cell a
5.7252
Å
Cell b
5.8628
Å
Cell c
9.9811
Å
α angle
90.00
°
β angle
124.90
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Na2NdIO6
Na
4.00 · 20.0%
Nd
2.00 · 10.0%
I
2.00 · 10.0%
O
12.00 · 60.0%

Energy & Stability

Energy above hull
0.0000
eV/atom
Formation energy
-2.0350
eV/atom
Corrected total energy
-118.1205
eV
Raw total energy
-109.6930
eV

Electronic Structure

Indirect band gap
2.3310
eV
Direct band gap
2.4205
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D6_297_spg14

Decomposition

Na2NdIO6

Computed at

2024-12-06 00:02:04

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: agm055984331).

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 agm055984331
data_agm055984331
_cell_length_a     5.72516
_cell_length_b     5.86278
_cell_length_c     9.98112
_cell_angle_alpha  90.00000
_cell_angle_beta   124.90462
_cell_angle_gamma  90.00000
_cell_volume       274.75193
_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 0.74459 0.96240 0.25333 1.00000
  Na2 Na 0.74459 0.53760 0.75333 1.00000
  Na3 Na 0.25541 0.03760 0.74667 1.00000
  Na4 Na 0.25541 0.46240 0.24667 1.00000
  Nd1 Nd 0.00000 0.00000 0.00000 1.00000
  Nd2 Nd 0.00000 0.50000 0.50000 1.00000
  I1 I 0.50000 0.00000 0.50000 1.00000
  I2 I 0.50000 0.50000 0.00000 1.00000
  O1 O 0.27500 0.67992 0.04413 1.00000
  O2 O 0.27500 0.82008 0.54413 1.00000
  O3 O 0.72500 0.32008 0.95587 1.00000
  O4 O 0.72500 0.17992 0.45587 1.00000
  O5 O 0.61431 0.73279 0.44280 1.00000
  O6 O 0.61431 0.76721 0.94280 1.00000
  O7 O 0.38569 0.26721 0.55720 1.00000
  O8 O 0.38569 0.23279 0.05720 1.00000
  O9 O 0.81740 0.53846 0.22119 1.00000
  O10 O 0.81740 0.96154 0.72119 1.00000
  O11 O 0.18260 0.46154 0.77881 1.00000
  O12 O 0.18260 0.03846 0.27881 1.00000
Get direct link