Nd6Bi4(SeO4)3
Alexandria ALEXAlex-ID: agm017012319 · Space group: Fd-3m (#227)
Basic Information
Formula
Nd6Bi4(SeO4)3
Alex-ID
agm017012319
Elements
4
Sites
50
Space group
Fd-3m (#227)
Crystal system
cubic
Volume
927.64
ų
Cell a
10.9471
Å
Cell b
10.9471
Å
Cell c
10.9471
Å
α angle
60.00
°
β angle
60.00
°
γ angle
60.00
°
Composition
Element Composition (atomic fraction)
Composition Info
Formula
Nd6Bi4(SeO4)3
Nd
12.00 · 24.0%
Bi
8.00 · 16.0%
Se
6.00 · 12.0%
O
24.00 · 48.0%
Energy & Stability
Energy above hull
0.0235
eV/atom
Formation energy
-2.6637
eV/atom
Corrected total energy
-361.4395
eV
Raw total energy
-344.5845
eV
Electronic Structure
Indirect band gap
1.5259
eV
Direct band gap
1.5259
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB
Additional Information
Prototype ID
A3B4C6D12_0_spg122
Decomposition
Bi2SeO2 Bi2Se3 Nd2O3
Computed at
2024-12-03 18:46:44
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: agm017012319).
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 agm017012319
data_agm017012319
_cell_length_a 10.94710
_cell_length_b 10.94710
_cell_length_c 10.94710
_cell_angle_alpha 60.00000
_cell_angle_beta 60.00000
_cell_angle_gamma 60.00000
_cell_volume 927.64476
_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 0.05473 0.44527 0.05473 1.00000
Nd2 Nd 0.44527 0.05473 0.05473 1.00000
Nd3 Nd 0.80473 0.19527 0.80473 1.00000
Nd4 Nd 0.19527 0.80473 0.80473 1.00000
Nd5 Nd 0.05473 0.44527 0.44527 1.00000
Nd6 Nd 0.44527 0.05473 0.44527 1.00000
Nd7 Nd 0.80473 0.19527 0.19527 1.00000
Nd8 Nd 0.19527 0.80473 0.19527 1.00000
Nd9 Nd 0.80473 0.80473 0.19527 1.00000
Nd10 Nd 0.05473 0.05473 0.44527 1.00000
Nd11 Nd 0.44527 0.44527 0.05473 1.00000
Nd12 Nd 0.19527 0.19527 0.80473 1.00000
Bi1 Bi 0.83624 0.83624 0.83624 1.00000
Bi2 Bi 0.75873 0.41376 0.41376 1.00000
Bi3 Bi 0.41376 0.75873 0.41376 1.00000
Bi4 Bi 0.83624 0.83624 0.49127 1.00000
Bi5 Bi 0.41376 0.41376 0.41376 1.00000
Bi6 Bi 0.49127 0.83624 0.83624 1.00000
Bi7 Bi 0.83624 0.49127 0.83624 1.00000
Bi8 Bi 0.41376 0.41376 0.75873 1.00000
Se1 Se 0.00000 0.00000 0.00000 1.00000
Se2 Se 0.25000 0.25000 0.25000 1.00000
Se3 Se 0.12500 0.62500 0.62500 1.00000
Se4 Se 0.62500 0.62500 0.62500 1.00000
Se5 Se 0.62500 0.12500 0.62500 1.00000
Se6 Se 0.62500 0.62500 0.12500 1.00000
O1 O 0.91113 0.53806 0.27540 1.00000
O2 O 0.53806 0.91113 0.27540 1.00000
O3 O 0.97460 0.97460 0.71194 1.00000
O4 O 0.97460 0.97460 0.33887 1.00000
O5 O 0.33887 0.71194 0.97460 1.00000
O6 O 0.71194 0.33887 0.97460 1.00000
O7 O 0.27540 0.27540 0.53806 1.00000
O8 O 0.27540 0.27540 0.91113 1.00000
O9 O 0.97460 0.71194 0.97460 1.00000
O10 O 0.71194 0.97460 0.97460 1.00000
O11 O 0.91113 0.27540 0.53806 1.00000
O12 O 0.27540 0.91113 0.53806 1.00000
O13 O 0.97460 0.71194 0.33887 1.00000
O14 O 0.71194 0.97460 0.33887 1.00000
O15 O 0.91113 0.27540 0.27540 1.00000
O16 O 0.27540 0.91113 0.27540 1.00000
O17 O 0.27540 0.53806 0.27540 1.00000
O18 O 0.53806 0.27540 0.27540 1.00000
O19 O 0.33887 0.97460 0.71194 1.00000
O20 O 0.97460 0.33887 0.71194 1.00000
O21 O 0.27540 0.53806 0.91113 1.00000
O22 O 0.53806 0.27540 0.91113 1.00000
O23 O 0.33887 0.97460 0.97460 1.00000
O24 O 0.97460 0.33887 0.97460 1.00000
