Navigation

HEAS Data Platform · Materials Science Database

NdZnIO6

Alexandria ALEX

Alex-ID: agm065536770 · Space group: P312 (#149)

Alexandria Database API

Basic Information

Formula
NdZnIO6
Alex-ID
agm065536770
Elements
4
Sites
9
Space group
P312 (#149)
Crystal system
trigonal
Volume
122.97
ų
Cell a
5.2928
Å
Cell b
5.2928
Å
Cell c
5.0690
Å
α angle
90.00
°
β angle
90.00
°
γ angle
120.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
NdZnIO6
Nd
1.00 · 11.1%
Zn
1.00 · 11.1%
I
1.00 · 11.1%
O
6.00 · 66.7%

Energy & Stability

Energy above hull
0.0000
eV/atom
Formation energy
-1.9467
eV/atom
Corrected total energy
-54.8702
eV
Raw total energy
-50.6565
eV

Electronic Structure

Indirect band gap
2.1790
eV
Direct band gap
2.2520
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABCD6_126_spg5

Decomposition

NdZnIO6

Computed at

2024-11-02 15:39:56.191715

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: agm065536770).

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 agm065536770
data_agm065536770
_cell_length_a     5.29276
_cell_length_b     5.29276
_cell_length_c     5.06897
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  120.00000
_cell_volume       122.97459
_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 0.33333 0.66667 0.00000 1.00000
  Zn1 Zn 0.66667 0.33333 0.50000 1.00000
  I1 I 0.00000 0.00000 0.50000 1.00000
  O1 O 0.71202 0.69723 0.71481 1.00000
  O2 O 0.30277 0.01479 0.71481 1.00000
  O3 O 0.98521 0.28798 0.71481 1.00000
  O4 O 0.30277 0.28798 0.28519 1.00000
  O5 O 0.71202 0.01479 0.28519 1.00000
  O6 O 0.98521 0.69723 0.28519 1.00000
Get direct link