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Nd4IO10

Alexandria ALEX

Alex-ID: agm005994684 · Space group: I4/m (#87)

Basic Information

Formula
Nd4IO10
Alex-ID
agm005994684
Elements
3
Sites
15
Space group
I4/m (#87)
Crystal system
tetragonal
Volume
211.27
ų
Cell a
5.6243
Å
Cell b
6.7432
Å
Cell c
6.7432
Å
α angle
79.98
°
β angle
65.35
°
γ angle
65.35
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Nd4IO10
Nd
4.00 · 26.7%
I
1.00 · 6.7%
O
10.00 · 66.7%

Energy & Stability

Energy above hull
0.2083
eV/atom
Formation energy
-2.6272
eV/atom
Corrected total energy
-109.6303
eV
Raw total energy
-102.6074
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0342
eV
DOS at Fermi level
11.8379
Total magnetisation
0.6104
μB

Additional Information

Prototype ID

AB4C10_7_spg87

Decomposition

Nd6IO12 Nd(IO3)3 NdO2

Computed at

2023-08-08 10:09:36.223733

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: agm005994684).

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 agm005994684
data_agm005994684
_cell_length_a     5.62430
_cell_length_b     6.74323
_cell_length_c     6.74323
_cell_angle_alpha  79.98439
_cell_angle_beta   65.35259
_cell_angle_gamma  65.35260
_cell_volume       211.26538
_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 0.40188 0.79323 0.40301 1.00000
  Nd2 Nd 0.80489 0.59699 0.79323 1.00000
  Nd3 Nd 0.19511 0.40301 0.20677 1.00000
  Nd4 Nd 0.59812 0.20677 0.59699 1.00000
  I1 I 0.00000 0.00000 0.00000 1.00000
  O1 O 0.25000 0.50000 0.50000 1.00000
  O2 O 0.68280 0.27375 0.91979 1.00000
  O3 O 0.04345 0.08021 0.27375 1.00000
  O4 O 0.39741 0.91979 0.72625 1.00000
  O5 O 0.87633 0.72625 0.08021 1.00000
  O6 O 0.31720 0.72625 0.08021 1.00000
  O7 O 0.75000 0.50000 0.50000 1.00000
  O8 O 0.12367 0.27375 0.91979 1.00000
  O9 O 0.60259 0.08021 0.27375 1.00000
  O10 O 0.95655 0.91979 0.72625 1.00000
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