NdSbMo2O9
Alexandria ALEXAlex-ID: agm005290655 · Space group: C2/c (#15)
Basic Information
Formula
NdSbMo2O9
Alex-ID
agm005290655
Elements
4
Sites
52
Space group
C2/c (#15)
Crystal system
monoclinic
Volume
902.24
ų
Cell a
9.9081
Å
Cell b
9.9081
Å
Cell c
11.0693
Å
α angle
68.36
°
β angle
68.36
°
γ angle
95.92
°
Composition
Element Composition (atomic fraction)
Composition Info
Formula
NdSbMo2O9
Nd
4.00 · 7.7%
Sb
4.00 · 7.7%
Mo
8.00 · 15.4%
O
36.00 · 69.2%
Energy & Stability
Energy above hull
0.0141
eV/atom
Formation energy
-2.4271
eV/atom
Corrected total energy
-426.9348
eV
Raw total energy
-373.4043
eV
Electronic Structure
Indirect band gap
3.2660
eV
Direct band gap
3.3082
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB
Additional Information
Prototype ID
ABC2D9_3_spg15
Decomposition
Nd2(MoO4)3 SbO2 MoO2
Computed at
2022-12-16 10:28:50.021822
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: agm005290655).
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 agm005290655
data_agm005290655
_cell_length_a 9.90807
_cell_length_b 9.90807
_cell_length_c 11.06932
_cell_angle_alpha 68.36196
_cell_angle_beta 68.36196
_cell_angle_gamma 95.92107
_cell_volume 902.24331
_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 0.87576 0.12424 0.25000 1.00000
Nd2 Nd 0.67427 0.32573 0.75000 1.00000
Nd3 Nd 0.12424 0.87576 0.75000 1.00000
Nd4 Nd 0.32573 0.67427 0.25000 1.00000
Sb1 Sb 0.64634 0.62308 0.96139 1.00000
Sb2 Sb 0.62308 0.64634 0.46139 1.00000
Sb3 Sb 0.37692 0.35366 0.53861 1.00000
Sb4 Sb 0.35366 0.37692 0.03861 1.00000
Mo1 Mo 0.95082 0.74114 0.52497 1.00000
Mo2 Mo 0.74114 0.95082 0.02497 1.00000
Mo3 Mo 0.04918 0.25886 0.47503 1.00000
Mo4 Mo 0.94009 0.56431 0.19481 1.00000
Mo5 Mo 0.43569 0.05991 0.30519 1.00000
Mo6 Mo 0.56431 0.94009 0.69481 1.00000
Mo7 Mo 0.05991 0.43569 0.80519 1.00000
Mo8 Mo 0.25886 0.04918 0.97503 1.00000
O1 O 0.29581 0.87594 0.06389 1.00000
O2 O 0.21302 0.37485 0.69937 1.00000
O3 O 0.62515 0.78698 0.80063 1.00000
O4 O 0.54069 0.42414 0.59785 1.00000
O5 O 0.91124 0.44168 0.75090 1.00000
O6 O 0.98447 0.30759 0.99110 1.00000
O7 O 0.86112 0.38097 0.22219 1.00000
O8 O 0.21896 0.40462 0.42440 1.00000
O9 O 0.38097 0.86112 0.72219 1.00000
O10 O 0.08876 0.55832 0.24910 1.00000
O11 O 0.40462 0.21896 0.92440 1.00000
O12 O 0.69241 0.01553 0.50890 1.00000
O13 O 0.90250 0.93323 0.89911 1.00000
O14 O 0.45931 0.57586 0.40215 1.00000
O15 O 0.93323 0.90250 0.39911 1.00000
O16 O 0.09750 0.06677 0.10089 1.00000
O17 O 0.61903 0.13888 0.27781 1.00000
O18 O 0.13888 0.61903 0.77781 1.00000
O19 O 0.57586 0.45931 0.90215 1.00000
O20 O 0.22388 0.04971 0.82683 1.00000
O21 O 0.78104 0.59538 0.57560 1.00000
O22 O 0.44168 0.91124 0.25090 1.00000
O23 O 0.59538 0.78104 0.07560 1.00000
O24 O 0.01553 0.69241 0.00890 1.00000
O25 O 0.95029 0.77612 0.67317 1.00000
O26 O 0.37486 0.21302 0.19937 1.00000
O27 O 0.42414 0.54069 0.09785 1.00000
O28 O 0.55832 0.08876 0.74910 1.00000
O29 O 0.04971 0.22388 0.32683 1.00000
O30 O 0.30759 0.98447 0.49110 1.00000
O31 O 0.12406 0.70419 0.43611 1.00000
O32 O 0.87594 0.29581 0.56389 1.00000
O33 O 0.77612 0.95029 0.17317 1.00000
O34 O 0.06677 0.09750 0.60089 1.00000
O35 O 0.78698 0.62514 0.30063 1.00000
O36 O 0.70419 0.12406 0.93611 1.00000
