NdNb3O9
Alexandria ALEXAlex-ID: agm005228865 · Space group: C2/m (#12)
Basic Information
Formula
NdNb3O9
Alex-ID
agm005228865
Elements
3
Sites
52
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
752.76
ų
Cell a
16.8124
Å
Cell b
12.5714
Å
Cell c
9.7414
Å
α angle
59.29
°
β angle
55.10
°
γ angle
26.47
°
Composition
Element Composition (atomic fraction)
Composition Info
Formula
NdNb3O9
Nd
4.00 · 7.7%
Nb
12.00 · 23.1%
O
36.00 · 69.2%
Energy & Stability
Energy above hull
0.0436
eV/atom
Formation energy
-3.2243
eV/atom
Corrected total energy
-486.0858
eV
Raw total energy
-460.8033
eV
Electronic Structure
Indirect band gap
1.9055
eV
Direct band gap
1.9055
eV
DOS at Fermi level
0.0000
Total magnetisation
-0.0001
μB
Additional Information
Prototype ID
AB3C9_19_spg12
Decomposition
NdNbO4 Nb2O5
Computed at
2024-10-09 15:04:35
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: agm005228865).
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 agm005228865
data_agm005228865
_cell_length_a 16.81243
_cell_length_b 12.57136
_cell_length_c 9.74143
_cell_angle_alpha 59.28943
_cell_angle_beta 55.10327
_cell_angle_gamma 26.47276
_cell_volume 752.76064
_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 0.00000 0.00000 0.00000 1.00000
Nd2 Nd 0.32580 0.01628 0.00633 1.00000
Nd3 Nd 0.67420 0.98372 0.99367 1.00000
Nd4 Nd 0.50000 0.50000 0.00000 1.00000
Nb1 Nb 0.07179 0.01832 0.25735 1.00000
Nb2 Nb 0.40777 0.02089 0.25392 1.00000
Nb3 Nb 0.25951 0.98569 0.73687 1.00000
Nb4 Nb 0.24157 0.51324 0.26313 1.00000
Nb5 Nb 0.09035 0.48099 0.74608 1.00000
Nb6 Nb 0.74049 0.01431 0.26313 1.00000
Nb7 Nb 0.59223 0.97911 0.74608 1.00000
Nb8 Nb 0.58075 0.50935 0.25735 1.00000
Nb9 Nb 0.41925 0.49065 0.74265 1.00000
Nb10 Nb 0.92821 0.98168 0.74265 1.00000
Nb11 Nb 0.90965 0.51901 0.25392 1.00000
Nb12 Nb 0.75843 0.48676 0.73687 1.00000
O1 O 0.00000 0.00000 0.50000 1.00000
O2 O 0.16958 0.96124 0.00486 1.00000
O3 O 0.00772 0.24948 0.22371 1.00000
O4 O 0.00000 0.50000 0.00000 1.00000
O5 O 0.17752 0.22756 0.23988 1.00000
O6 O 0.50000 0.00000 0.00000 1.00000
O7 O 0.33392 0.01127 0.49878 1.00000
O8 O 0.34178 0.25770 0.21504 1.00000
O9 O 0.15629 0.24424 0.78496 1.00000
O10 O 0.98846 0.79162 0.24301 1.00000
O11 O 0.17789 0.47692 0.50122 1.00000
O12 O 0.30527 0.56391 0.99514 1.00000
O13 O 0.52652 0.22707 0.19337 1.00000
O14 O 0.33424 0.23063 0.76663 1.00000
O15 O 0.21137 0.69955 0.26105 1.00000
O16 O 0.83042 0.03876 0.99514 1.00000
O17 O 0.66608 0.98873 0.50122 1.00000
O18 O 0.61667 0.29425 0.26105 1.00000
O19 O 0.48864 0.25415 0.77629 1.00000
O20 O 0.34399 0.76876 0.19926 1.00000
O21 O 0.15052 0.79321 0.75524 1.00000
O22 O 0.50000 0.50000 0.50000 1.00000
O23 O 0.69473 0.43609 0.00486 1.00000
O24 O 0.84948 0.20679 0.24476 1.00000
O25 O 0.65601 0.23124 0.80074 1.00000
O26 O 0.51136 0.74585 0.22371 1.00000
O27 O 0.38333 0.70575 0.73895 1.00000
O28 O 0.78863 0.30045 0.73895 1.00000
O29 O 0.66576 0.76937 0.23337 1.00000
O30 O 0.47348 0.77293 0.80663 1.00000
O31 O 0.82211 0.52308 0.49878 1.00000
O32 O 0.01154 0.20838 0.75699 1.00000
O33 O 0.65822 0.74230 0.78496 1.00000
O34 O 0.84371 0.75576 0.21504 1.00000
O35 O 0.82248 0.77244 0.76012 1.00000
O36 O 0.99228 0.75052 0.77629 1.00000
