Sm3NbS2(O2F)2
Alexandria ALEXAlex-ID: agm010732628 · Space group: Pnma (#62)
Basic Information
Formula
Sm3NbS2(O2F)2
Alex-ID
agm010732628
Elements
5
Sites
48
Space group
Pnma (#62)
Crystal system
orthorhombic
Volume
747.77
ų
Cell a
3.8990
Å
Cell b
10.9855
Å
Cell c
17.4581
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°
Composition
Element Composition (atomic fraction)
Composition Info
Formula
Sm3NbS2(O2F)2
Sm
12.00 · 25.0%
Nb
4.00 · 8.3%
S
8.00 · 16.7%
O
16.00 · 33.3%
F
8.00 · 16.7%
Energy & Stability
Energy above hull
0.0205
eV/atom
Formation energy
-3.4434
eV/atom
Corrected total energy
-385.9577
eV
Raw total energy
-369.4134
eV
Electronic Structure
Indirect band gap
1.8993
eV
Direct band gap
1.8993
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB
Additional Information
Prototype ID
AB2C2D3E4_5_spg62
Decomposition
SmNbO4 SmSF
Computed at
2024-09-22 23:07:41.452157
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: agm010732628).
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 agm010732628
data_agm010732628
_cell_length_a 3.89900
_cell_length_b 10.98548
_cell_length_c 17.45809
_cell_angle_alpha 90.00000
_cell_angle_beta 90.00000
_cell_angle_gamma 90.00000
_cell_volume 747.77155
_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
Sm1 Sm 0.25000 0.70312 0.02593 1.00000
Sm2 Sm 0.25000 0.49422 0.60683 1.00000
Sm3 Sm 0.75000 0.79688 0.52593 1.00000
Sm4 Sm 0.75000 0.06685 0.69227 1.00000
Sm5 Sm 0.25000 0.43315 0.19227 1.00000
Sm6 Sm 0.25000 0.99422 0.89317 1.00000
Sm7 Sm 0.75000 0.29688 0.97407 1.00000
Sm8 Sm 0.75000 0.50578 0.39317 1.00000
Sm9 Sm 0.25000 0.93315 0.30773 1.00000
Sm10 Sm 0.75000 0.56685 0.80773 1.00000
Sm11 Sm 0.25000 0.20312 0.47407 1.00000
Sm12 Sm 0.75000 0.00578 0.10683 1.00000
Nb1 Nb 0.75000 0.69385 0.19410 1.00000
Nb2 Nb 0.25000 0.30615 0.80590 1.00000
Nb3 Nb 0.75000 0.19385 0.30590 1.00000
Nb4 Nb 0.25000 0.80615 0.69410 1.00000
S1 S 0.75000 0.78385 0.90888 1.00000
S2 S 0.25000 0.99438 0.57847 1.00000
S3 S 0.25000 0.49438 0.92153 1.00000
S4 S 0.25000 0.21615 0.09112 1.00000
S5 S 0.25000 0.71615 0.40888 1.00000
S6 S 0.75000 0.50562 0.07847 1.00000
S7 S 0.75000 0.28385 0.59112 1.00000
S8 S 0.75000 0.00562 0.42153 1.00000
O1 O 0.75000 0.83597 0.67221 1.00000
O2 O 0.25000 0.95109 0.75575 1.00000
O3 O 0.75000 0.04891 0.24425 1.00000
O4 O 0.75000 0.33597 0.82779 1.00000
O5 O 0.25000 0.18584 0.73277 1.00000
O6 O 0.75000 0.81416 0.26723 1.00000
O7 O 0.25000 0.21396 0.90631 1.00000
O8 O 0.25000 0.71396 0.59369 1.00000
O9 O 0.75000 0.31416 0.23277 1.00000
O10 O 0.75000 0.28604 0.40631 1.00000
O11 O 0.25000 0.68584 0.76723 1.00000
O12 O 0.25000 0.16403 0.32779 1.00000
O13 O 0.25000 0.45109 0.74425 1.00000
O14 O 0.75000 0.78604 0.09369 1.00000
O15 O 0.25000 0.66403 0.17221 1.00000
O16 O 0.75000 0.54891 0.25575 1.00000
F1 F 0.25000 0.43079 0.47483 1.00000
F2 F 0.75000 0.56921 0.52517 1.00000
F3 F 0.75000 0.06921 0.97483 1.00000
F4 F 0.25000 0.93079 0.02517 1.00000
F5 F 0.75000 0.06119 0.82925 1.00000
F6 F 0.25000 0.43881 0.32925 1.00000
F7 F 0.25000 0.93881 0.17075 1.00000
F8 F 0.75000 0.56119 0.67075 1.00000
