Nd6Al11VO28
Alexandria ALEXAlex-ID: agm021376397 · Space group: C2 (#5)
Basic Information
Formula
Nd6Al11VO28
Alex-ID
agm021376397
Elements
4
Sites
46
Space group
C2 (#5)
Crystal system
monoclinic
Volume
560.27
ų
Cell a
9.4608
Å
Cell b
9.4608
Å
Cell c
9.9612
Å
α angle
58.59
°
β angle
121.41
°
γ angle
129.79
°
Composition
Element Composition (atomic fraction)
Composition Info
Formula
Nd6Al11VO28
Nd
6.00 · 13.0%
Al
11.00 · 23.9%
V
1.00 · 2.2%
O
28.00 · 60.9%
Energy & Stability
Energy above hull
0.0304
eV/atom
Formation energy
-3.4977
eV/atom
Corrected total energy
-378.6768
eV
Raw total energy
-357.3306
eV
Electronic Structure
Indirect band gap
2.0724
eV
Direct band gap
2.0852
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB
Additional Information
Prototype ID
AB6C11D28_0_spg5
Decomposition
NdAlO3 NdVO4 Al2O3
Computed at
2025-01-21 13:24:42
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: agm021376397).
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 agm021376397
data_agm021376397
_cell_length_a 9.46079
_cell_length_b 9.46079
_cell_length_c 9.96124
_cell_angle_alpha 58.59084
_cell_angle_beta 121.40916
_cell_angle_gamma 129.79024
_cell_volume 560.26603
_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 0.42115 0.00261 0.70925 1.00000
Nd2 Nd 0.42003 0.99707 0.21230 1.00000
Nd3 Nd 0.56813 0.56813 0.00000 1.00000
Nd4 Nd 0.58282 0.58282 0.50000 1.00000
Nd5 Nd 0.00261 0.42115 0.29075 1.00000
Nd6 Nd 0.99707 0.42003 0.78770 1.00000
Al1 Al 0.76185 0.00307 0.13095 1.00000
Al2 Al 0.75521 0.99996 0.62250 1.00000
Al3 Al 0.24012 0.22980 0.74454 1.00000
Al4 Al 0.22980 0.24012 0.25546 1.00000
Al5 Al 0.00307 0.76185 0.86905 1.00000
Al6 Al 0.99996 0.75521 0.37750 1.00000
Al7 Al 0.67007 0.33362 0.89927 1.00000
Al8 Al 0.66199 0.33392 0.39572 1.00000
Al9 Al 0.33362 0.67007 0.10073 1.00000
Al10 Al 0.33392 0.66199 0.60428 1.00000
Al11 Al 0.00177 0.00177 0.50000 1.00000
V1 V 0.99749 0.99749 0.00000 1.00000
O1 O 0.15155 0.69887 0.07151 1.00000
O2 O 0.14720 0.68513 0.57473 1.00000
O3 O 0.54457 0.85801 0.18596 1.00000
O4 O 0.54318 0.84950 0.69034 1.00000
O5 O 0.30842 0.46306 0.26945 1.00000
O6 O 0.30973 0.44963 0.76805 1.00000
O7 O 0.85801 0.54457 0.81404 1.00000
O8 O 0.84950 0.54318 0.30966 1.00000
O9 O 0.69887 0.15155 0.92849 1.00000
O10 O 0.68513 0.14720 0.42527 1.00000
O11 O 0.46306 0.30842 0.73055 1.00000
O12 O 0.44963 0.30973 0.23195 1.00000
O13 O 0.66193 0.32945 0.07252 1.00000
O14 O 0.67160 0.33341 0.57583 1.00000
O15 O 0.32945 0.66193 0.92748 1.00000
O16 O 0.33341 0.67160 0.42417 1.00000
O17 O 0.14630 0.93925 0.73301 1.00000
O18 O 0.12865 0.91418 0.22385 1.00000
O19 O 0.77862 0.86432 0.07142 1.00000
O20 O 0.78464 0.86110 0.58212 1.00000
O21 O 0.08325 0.21549 0.04780 1.00000
O22 O 0.07504 0.21950 0.54638 1.00000
O23 O 0.86432 0.77862 0.92858 1.00000
O24 O 0.86110 0.78464 0.41788 1.00000
O25 O 0.93925 0.14630 0.26699 1.00000
O26 O 0.91418 0.12865 0.77615 1.00000
O27 O 0.21549 0.08325 0.95220 1.00000
O28 O 0.21950 0.07504 0.45362 1.00000
