NdBiMo2O9
Alexandria ALEXAlex-ID: agm021655434 · Space group: C2/c (#15)
Basic Information
Formula
NdBiMo2O9
Alex-ID
agm021655434
Elements
4
Sites
52
Space group
C2/c (#15)
Crystal system
monoclinic
Volume
906.17
ų
Cell a
9.9591
Å
Cell b
9.9591
Å
Cell c
11.0287
Å
α angle
68.11
°
β angle
111.89
°
γ angle
84.50
°
Composition
Element Composition (atomic fraction)
Composition Info
Formula
NdBiMo2O9
Nd
4.00 · 7.7%
Bi
4.00 · 7.7%
Mo
8.00 · 15.4%
O
36.00 · 69.2%
Energy & Stability
Energy above hull
0.0197
eV/atom
Formation energy
-2.4050
eV/atom
Corrected total energy
-424.8167
eV
Raw total energy
-371.2863
eV
Electronic Structure
Indirect band gap
3.6280
eV
Direct band gap
3.6280
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB
Additional Information
Prototype ID
ABC2D9_3_spg15
Decomposition
Bi2MoO6 Nd2(MoO4)3
Computed at
2024-12-25 12:21:14
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: agm021655434).
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 agm021655434
data_agm021655434
_cell_length_a 9.95906
_cell_length_b 9.95906
_cell_length_c 11.02865
_cell_angle_alpha 68.11291
_cell_angle_beta 111.88709
_cell_angle_gamma 84.50469
_cell_volume 906.17416
_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 0.32571 0.32571 0.75000 1.00000
Nd2 Nd 0.67429 0.67429 0.25000 1.00000
Nd3 Nd 0.87158 0.87158 0.75000 1.00000
Nd4 Nd 0.12842 0.12842 0.25000 1.00000
Bi1 Bi 0.33930 0.62051 0.95697 1.00000
Bi2 Bi 0.62051 0.33930 0.54303 1.00000
Bi3 Bi 0.66070 0.37949 0.04303 1.00000
Bi4 Bi 0.37949 0.66070 0.45697 1.00000
Mo1 Mo 0.94924 0.25549 0.47334 1.00000
Mo2 Mo 0.25549 0.94924 0.02666 1.00000
Mo3 Mo 0.05076 0.74451 0.52666 1.00000
Mo4 Mo 0.74451 0.05076 0.97334 1.00000
Mo5 Mo 0.93896 0.43831 0.80779 1.00000
Mo6 Mo 0.43831 0.93896 0.69221 1.00000
Mo7 Mo 0.06104 0.56169 0.19221 1.00000
Mo8 Mo 0.56169 0.06104 0.30779 1.00000
O1 O 0.93087 0.09180 0.59702 1.00000
O2 O 0.09180 0.93087 0.90298 1.00000
O3 O 0.06913 0.90820 0.40298 1.00000
O4 O 0.90820 0.06913 0.09702 1.00000
O5 O 0.11845 0.29612 0.56501 1.00000
O6 O 0.29612 0.11845 0.93499 1.00000
O7 O 0.88155 0.70388 0.43499 1.00000
O8 O 0.70388 0.88155 0.06501 1.00000
O9 O 0.95063 0.22744 0.32102 1.00000
O10 O 0.22744 0.95063 0.17898 1.00000
O11 O 0.04937 0.77256 0.67898 1.00000
O12 O 0.77256 0.04937 0.82102 1.00000
O13 O 0.21769 0.59957 0.58097 1.00000
O14 O 0.59957 0.21769 0.91903 1.00000
O15 O 0.78231 0.40043 0.41903 1.00000
O16 O 0.40043 0.78231 0.08097 1.00000
O17 O 0.00082 0.33001 0.99905 1.00000
O18 O 0.33001 0.00082 0.50095 1.00000
O19 O 0.99918 0.66999 0.00095 1.00000
O20 O 0.66999 0.99918 0.49905 1.00000
O21 O 0.84226 0.62527 0.75306 1.00000
O22 O 0.62527 0.84226 0.74694 1.00000
O23 O 0.15774 0.37473 0.24694 1.00000
O24 O 0.37473 0.15774 0.25306 1.00000
O25 O 0.09755 0.43829 0.76879 1.00000
O26 O 0.43829 0.09755 0.73121 1.00000
O27 O 0.90245 0.56171 0.23121 1.00000
O28 O 0.56171 0.90245 0.26879 1.00000
O29 O 0.80608 0.35559 0.71232 1.00000
O30 O 0.35559 0.80608 0.78768 1.00000
O31 O 0.19392 0.64441 0.28768 1.00000
O32 O 0.64441 0.19392 0.21232 1.00000
O33 O 0.42495 0.45519 0.89846 1.00000
O34 O 0.45519 0.42495 0.60154 1.00000
O35 O 0.57505 0.54481 0.10154 1.00000
O36 O 0.54481 0.57505 0.39846 1.00000
