Nd8Co3Mo5O28
Alexandria ALEXAlex-ID: agm017495790 · Space group: C2 (#5)
Basic Information
Formula
Nd8Co3Mo5O28
Alex-ID
agm017495790
Elements
4
Sites
44
Space group
C2 (#5)
Crystal system
monoclinic
Volume
597.74
ų
Cell a
7.7337
Å
Cell b
7.7337
Å
Cell c
11.7400
Å
α angle
80.38
°
β angle
99.62
°
γ angle
119.82
°
Composition
Element Composition (atomic fraction)
Composition Info
Formula
Nd8Co3Mo5O28
Nd
8.00 · 18.2%
Co
3.00 · 6.8%
Mo
5.00 · 11.4%
O
28.00 · 63.6%
Energy & Stability
Energy above hull
0.0061
eV/atom
Formation energy
-2.8475
eV/atom
Corrected total energy
-377.8251
eV
Raw total energy
-334.8840
eV
Electronic Structure
Indirect band gap
0.5347
eV
Direct band gap
0.5411
eV
DOS at Fermi level
-0.0636
Total magnetisation
12.9800
μB
Additional Information
Prototype ID
A3B5C8D28_0_spg5
Decomposition
CoO Nd2MoO6 Nd2Mo2O7
Computed at
2025-02-21 03:24:13
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: agm017495790).
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 agm017495790
data_agm017495790
_cell_length_a 7.73375
_cell_length_b 7.73375
_cell_length_c 11.74002
_cell_angle_alpha 80.38080
_cell_angle_beta 99.61920
_cell_angle_gamma 119.81940
_cell_volume 597.74051
_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 0.50572 0.25735 0.25666 1.00000
Nd2 Nd 0.25735 0.50572 0.74334 1.00000
Nd3 Nd 0.50478 0.74885 0.24410 1.00000
Nd4 Nd 0.74885 0.50478 0.75590 1.00000
Nd5 Nd 0.75222 0.97954 0.77679 1.00000
Nd6 Nd 0.97954 0.75222 0.22321 1.00000
Nd7 Nd 0.23972 0.01264 0.70664 1.00000
Nd8 Nd 0.01264 0.23972 0.29336 1.00000
Co1 Co 0.46990 0.46990 0.50000 1.00000
Co2 Co 0.53856 0.53856 0.00000 1.00000
Co3 Co 0.85887 0.85887 0.50000 1.00000
Mo1 Mo 0.64050 0.14121 0.00304 1.00000
Mo2 Mo 0.14121 0.64050 0.99696 1.00000
Mo3 Mo 0.37025 0.87488 0.49000 1.00000
Mo4 Mo 0.87488 0.37025 0.51000 1.00000
Mo5 Mo 0.13679 0.13679 0.00000 1.00000
O1 O 0.57859 0.15148 0.47624 1.00000
O2 O 0.15148 0.57859 0.52376 1.00000
O3 O 0.43188 0.83445 0.03294 1.00000
O4 O 0.83445 0.43188 0.96706 1.00000
O5 O 0.83900 0.05411 0.97598 1.00000
O6 O 0.05411 0.83900 0.02402 1.00000
O7 O 0.17191 0.94096 0.50697 1.00000
O8 O 0.94096 0.17191 0.49303 1.00000
O9 O 0.84283 0.88453 0.32430 1.00000
O10 O 0.88453 0.84283 0.67570 1.00000
O11 O 0.14526 0.12852 0.16518 1.00000
O12 O 0.12852 0.14526 0.83482 1.00000
O13 O 0.43954 0.23124 0.03134 1.00000
O14 O 0.23124 0.43954 0.96866 1.00000
O15 O 0.53541 0.75968 0.47169 1.00000
O16 O 0.75968 0.53541 0.52831 1.00000
O17 O 0.13031 0.55207 0.15944 1.00000
O18 O 0.55207 0.13031 0.84056 1.00000
O19 O 0.85980 0.43289 0.33629 1.00000
O20 O 0.43289 0.85980 0.66371 1.00000
O21 O 0.69306 0.12435 0.17072 1.00000
O22 O 0.12435 0.69306 0.82928 1.00000
O23 O 0.31947 0.89327 0.31477 1.00000
O24 O 0.89327 0.31947 0.68523 1.00000
O25 O 0.40794 0.36313 0.65817 1.00000
O26 O 0.36313 0.40794 0.34183 1.00000
O27 O 0.58459 0.63586 0.83988 1.00000
O28 O 0.63586 0.58459 0.16012 1.00000
