Nd3NbSe2(O2F)2
Alexandria ALEXAlex-ID: agm010732064 · Space group: Pnma (#62)
Basic Information
Formula
Nd3NbSe2(O2F)2
Alex-ID
agm010732064
Elements
5
Sites
48
Space group
Pnma (#62)
Crystal system
orthorhombic
Volume
805.96
ų
Cell a
3.9738
Å
Cell b
11.2910
Å
Cell c
17.9628
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°
Composition
Element Composition (atomic fraction)
Composition Info
Formula
Nd3NbSe2(O2F)2
Nd
12.00 · 25.0%
Nb
4.00 · 8.3%
Se
8.00 · 16.7%
O
16.00 · 33.3%
F
8.00 · 16.7%
Energy & Stability
Energy above hull
0.0064
eV/atom
Formation energy
-3.2835
eV/atom
Corrected total energy
-373.7779
eV
Raw total energy
-362.5413
eV
Electronic Structure
Indirect band gap
1.3490
eV
Direct band gap
1.3490
eV
DOS at Fermi level
-0.0018
Total magnetisation
0.0000
μB
Additional Information
Prototype ID
AB2C2D3E4_5_spg62
Decomposition
NbSe3 Nd10Se19 NdNbO4 Nd2SeOF2 NbSe2
Computed at
2024-09-22 23:13:50.142755
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: agm010732064).
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 agm010732064
data_agm010732064
_cell_length_a 3.97380
_cell_length_b 11.29101
_cell_length_c 17.96284
_cell_angle_alpha 90.00000
_cell_angle_beta 90.00000
_cell_angle_gamma 90.00000
_cell_volume 805.96091
_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 0.25000 0.70859 0.53155 1.00000
Nd2 Nd 0.25000 0.49402 0.10626 1.00000
Nd3 Nd 0.75000 0.79141 0.03155 1.00000
Nd4 Nd 0.75000 0.05901 0.19805 1.00000
Nd5 Nd 0.25000 0.44099 0.69805 1.00000
Nd6 Nd 0.25000 0.99402 0.39374 1.00000
Nd7 Nd 0.75000 0.29141 0.46845 1.00000
Nd8 Nd 0.75000 0.50598 0.89374 1.00000
Nd9 Nd 0.25000 0.94099 0.80195 1.00000
Nd10 Nd 0.75000 0.55901 0.30195 1.00000
Nd11 Nd 0.25000 0.20859 0.96845 1.00000
Nd12 Nd 0.75000 0.00598 0.60626 1.00000
Nb1 Nb 0.75000 0.69809 0.69616 1.00000
Nb2 Nb 0.25000 0.30191 0.30384 1.00000
Nb3 Nb 0.75000 0.19809 0.80384 1.00000
Nb4 Nb 0.25000 0.80191 0.19616 1.00000
Se1 Se 0.75000 0.78130 0.40781 1.00000
Se2 Se 0.25000 0.99151 0.07826 1.00000
Se3 Se 0.25000 0.49151 0.42174 1.00000
Se4 Se 0.25000 0.21870 0.59219 1.00000
Se5 Se 0.25000 0.71870 0.90781 1.00000
Se6 Se 0.75000 0.50849 0.57826 1.00000
Se7 Se 0.75000 0.28130 0.09219 1.00000
Se8 Se 0.75000 0.00849 0.92174 1.00000
O1 O 0.75000 0.82767 0.17779 1.00000
O2 O 0.25000 0.94381 0.25657 1.00000
O3 O 0.75000 0.05619 0.74343 1.00000
O4 O 0.75000 0.32767 0.32221 1.00000
O5 O 0.25000 0.17931 0.23632 1.00000
O6 O 0.75000 0.82069 0.76368 1.00000
O7 O 0.25000 0.21207 0.40193 1.00000
O8 O 0.25000 0.71207 0.09807 1.00000
O9 O 0.75000 0.32069 0.73632 1.00000
O10 O 0.75000 0.28793 0.90193 1.00000
O11 O 0.25000 0.67931 0.26368 1.00000
O12 O 0.25000 0.17233 0.82221 1.00000
O13 O 0.25000 0.44381 0.24343 1.00000
O14 O 0.75000 0.78793 0.59807 1.00000
O15 O 0.25000 0.67233 0.67779 1.00000
O16 O 0.75000 0.55619 0.75657 1.00000
F1 F 0.25000 0.43214 0.97403 1.00000
F2 F 0.75000 0.56786 0.02597 1.00000
F3 F 0.75000 0.06786 0.47403 1.00000
F4 F 0.25000 0.93214 0.52597 1.00000
F5 F 0.75000 0.05686 0.33093 1.00000
F6 F 0.25000 0.44314 0.83093 1.00000
F7 F 0.25000 0.94314 0.66907 1.00000
F8 F 0.75000 0.55686 0.16907 1.00000
