NbAl3O4
Alexandria ALEXAlex-ID: agm002301136 · Space group: Imm2 (#44)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
AB3C4_214_spg44
Nb2Al Al2O3 Nb
2019-01-01 05:12:18
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm002301136).
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
@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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# CIF generated by HEAS from Alexandria entry agm002301136
data_agm002301136
_cell_length_a 6.59624
_cell_length_b 5.26598
_cell_length_c 5.26601
_cell_angle_alpha 65.79639
_cell_angle_beta 51.22135
_cell_angle_gamma 51.22172
_cell_volume 111.11873
_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
Nb1 Nb 0.50000 0.59254 0.40747 1.00000
Al1 Al 0.77490 0.73512 0.71514 1.00000
Al2 Al 1.00000 0.01474 0.98525 1.00000
Al3 Al 0.22509 0.28486 0.26490 1.00000
O1 O 0.24547 0.58136 0.92767 1.00000
O2 O 0.75454 0.07234 0.41862 1.00000
O3 O 0.20263 0.53398 0.46595 1.00000
O4 O 0.79737 0.53406 0.46602 1.00000
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