Nd(IO3)3
Alexandria ALEXAlex-ID: agm012861997 · Space group: P2_1/c (#14)
Basic Information
Formula
Nd(IO3)3
Alex-ID
agm012861997
Elements
3
Sites
52
Space group
P2_1/c (#14)
Crystal system
monoclinic
Volume
884.60
ų
Cell a
7.4235
Å
Cell b
8.7752
Å
Cell c
13.7696
Å
α angle
90.00
°
β angle
99.53
°
γ angle
90.00
°
Composition
Element Composition (atomic fraction)
Composition Info
Formula
Nd(IO3)3
Nd
4.00 · 7.7%
I
12.00 · 23.1%
O
36.00 · 69.2%
Energy & Stability
Energy above hull
0.0088
eV/atom
Formation energy
-1.4618
eV/atom
Corrected total energy
-292.2002
eV
Raw total energy
-266.9177
eV
Electronic Structure
Indirect band gap
3.6132
eV
Direct band gap
3.6707
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB
Additional Information
Prototype ID
AB3C9_25_spg14
Decomposition
Nd(IO3)3
Computed at
2025-01-29 05:22:25
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: agm012861997).
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
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Raw CIF Data
# CIF generated by HEAS from Alexandria entry agm012861997
data_agm012861997
_cell_length_a 7.42347
_cell_length_b 8.77519
_cell_length_c 13.76955
_cell_angle_alpha 90.00000
_cell_angle_beta 99.52894
_cell_angle_gamma 90.00000
_cell_volume 884.60459
_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 0.32799 0.26375 0.85704 1.00000
Nd2 Nd 0.32799 0.23625 0.35704 1.00000
Nd3 Nd 0.67201 0.76375 0.64296 1.00000
Nd4 Nd 0.67201 0.73625 0.14296 1.00000
I1 I 0.32526 0.69615 0.38860 1.00000
I2 I 0.16906 0.94431 0.14555 1.00000
I3 I 0.67474 0.30385 0.61140 1.00000
I4 I 0.32526 0.80385 0.88860 1.00000
I5 I 0.75908 0.96877 0.38688 1.00000
I6 I 0.24092 0.46877 0.11312 1.00000
I7 I 0.24092 0.03123 0.61312 1.00000
I8 I 0.16906 0.55569 0.64555 1.00000
I9 I 0.83094 0.05569 0.85445 1.00000
I10 I 0.67474 0.19615 0.11140 1.00000
I11 I 0.75908 0.53123 0.88688 1.00000
I12 I 0.83094 0.44431 0.35445 1.00000
O1 O 0.97659 0.81605 0.14068 1.00000
O2 O 0.72950 0.78314 0.32406 1.00000
O3 O 0.34854 0.70067 0.67549 1.00000
O4 O 0.65771 0.48073 0.68037 1.00000
O5 O 0.65771 0.01927 0.18037 1.00000
O6 O 0.16373 0.48083 0.76929 1.00000
O7 O 0.27050 0.21686 0.67594 1.00000
O8 O 0.81572 0.58406 0.01614 1.00000
O9 O 0.34854 0.79933 0.17549 1.00000
O10 O 0.27050 0.28314 0.17594 1.00000
O11 O 0.65146 0.20067 0.82451 1.00000
O12 O 0.51792 0.01344 0.38368 1.00000
O13 O 0.02341 0.31605 0.35932 1.00000
O14 O 0.97659 0.68395 0.64068 1.00000
O15 O 0.34229 0.51927 0.31963 1.00000
O16 O 0.72950 0.71686 0.82406 1.00000
O17 O 0.48208 0.98656 0.61632 1.00000
O18 O 0.13543 0.84840 0.95275 1.00000
O19 O 0.16373 0.01917 0.26929 1.00000
O20 O 0.48208 0.51344 0.11632 1.00000
O21 O 0.51986 0.67049 0.48703 1.00000
O22 O 0.83627 0.98083 0.73071 1.00000
O23 O 0.83627 0.51917 0.23071 1.00000
O24 O 0.18428 0.41594 0.98386 1.00000
O25 O 0.48014 0.17049 0.01297 1.00000
O26 O 0.86457 0.15160 0.04725 1.00000
O27 O 0.51792 0.48656 0.88368 1.00000
O28 O 0.18428 0.08406 0.48386 1.00000
O29 O 0.65146 0.29933 0.32451 1.00000
O30 O 0.13543 0.65160 0.45275 1.00000
O31 O 0.86457 0.34840 0.54725 1.00000
O32 O 0.81572 0.91594 0.51614 1.00000
O33 O 0.48014 0.32951 0.51297 1.00000
O34 O 0.02341 0.18395 0.85932 1.00000
O35 O 0.51986 0.82951 0.98703 1.00000
O36 O 0.34229 0.98073 0.81963 1.00000
