FeCu8Sb3S13N6
Alexandria ALEXAlex-ID: agm006236149 · Space group: Fm-3c (#226)
Basic Information
Formula
FeCu8Sb3S13N6
Alex-ID
agm006236149
Elements
5
Sites
62
Space group
Fm-3c (#226)
Crystal system
cubic
Volume
1,373.48
ų
Cell a
12.4771
Å
Cell b
12.4771
Å
Cell c
12.4771
Å
α angle
60.00
°
β angle
60.00
°
γ angle
60.00
°
Composition
Element Composition (atomic fraction)
Composition Info
Formula
FeCu8Sb3S13N6
Fe
2.00 · 3.2%
Cu
16.00 · 25.8%
Sb
6.00 · 9.7%
S
26.00 · 41.9%
N
12.00 · 19.4%
Energy & Stability
Energy above hull
0.8103
eV/atom
Formation energy
0.3256
eV/atom
Corrected total energy
-290.7765
eV
Raw total energy
-273.5265
eV
Electronic Structure
Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
63.8765
Total magnetisation
13.2182
μB
Additional Information
Prototype ID
AB3C6D8E13_0_spg226
Decomposition
SbSN Cu12Sb4S13 CuSN Sb(SN)2 FeS2
Computed at
2023-11-03 15:52:41
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: agm006236149).
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 agm006236149
data_agm006236149
_cell_length_a 12.47706
_cell_length_b 12.47706
_cell_length_c 12.47706
_cell_angle_alpha 60.00000
_cell_angle_beta 60.00000
_cell_angle_gamma 60.00000
_cell_volume 1373.47772
_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
Fe1 Fe 0.25000 0.25000 0.25000 1.00000
Fe2 Fe 0.75000 0.75000 0.75000 1.00000
Cu1 Cu 0.08317 0.75048 0.08317 1.00000
Cu2 Cu 0.75048 0.08317 0.08317 1.00000
Cu3 Cu 0.08317 0.08317 0.75048 1.00000
Cu4 Cu 0.08317 0.08317 0.08317 1.00000
Cu5 Cu 0.58317 0.58317 0.25048 1.00000
Cu6 Cu 0.25048 0.58317 0.58317 1.00000
Cu7 Cu 0.58317 0.25048 0.58317 1.00000
Cu8 Cu 0.58317 0.58317 0.58317 1.00000
Cu9 Cu 0.91683 0.24952 0.91683 1.00000
Cu10 Cu 0.24952 0.91683 0.91683 1.00000
Cu11 Cu 0.91683 0.91683 0.24952 1.00000
Cu12 Cu 0.91683 0.91683 0.91683 1.00000
Cu13 Cu 0.41683 0.41683 0.74952 1.00000
Cu14 Cu 0.74952 0.41683 0.41683 1.00000
Cu15 Cu 0.41683 0.74952 0.41683 1.00000
Cu16 Cu 0.41683 0.41683 0.41683 1.00000
Sb1 Sb 0.25000 0.75000 0.75000 1.00000
Sb2 Sb 0.75000 0.75000 0.25000 1.00000
Sb3 Sb 0.25000 0.75000 0.25000 1.00000
Sb4 Sb 0.75000 0.25000 0.25000 1.00000
Sb5 Sb 0.75000 0.25000 0.75000 1.00000
Sb6 Sb 0.25000 0.25000 0.75000 1.00000
S1 S 0.29045 0.70955 0.93925 1.00000
S2 S 0.93925 0.70955 0.06075 1.00000
S3 S 0.06075 0.70955 0.29045 1.00000
S4 S 0.70955 0.29045 0.06075 1.00000
S5 S 0.70955 0.93925 0.29045 1.00000
S6 S 0.70955 0.06075 0.93925 1.00000
S7 S 0.06075 0.93925 0.70955 1.00000
S8 S 0.29045 0.06075 0.70955 1.00000
S9 S 0.93925 0.29045 0.70955 1.00000
S10 S 0.93925 0.06075 0.29045 1.00000
S11 S 0.06075 0.29045 0.93925 1.00000
S12 S 0.29045 0.93925 0.06075 1.00000
S13 S 0.79045 0.43925 0.20955 1.00000
S14 S 0.43925 0.56075 0.20955 1.00000
S15 S 0.56075 0.79045 0.20955 1.00000
S16 S 0.20955 0.56075 0.79045 1.00000
S17 S 0.20955 0.79045 0.43925 1.00000
S18 S 0.20955 0.43925 0.56075 1.00000
S19 S 0.56075 0.20955 0.43925 1.00000
S20 S 0.79045 0.20955 0.56075 1.00000
S21 S 0.43925 0.20955 0.79045 1.00000
S22 S 0.43925 0.79045 0.56075 1.00000
S23 S 0.56075 0.43925 0.79045 1.00000
S24 S 0.79045 0.56075 0.43925 1.00000
S25 S 0.00000 0.00000 0.00000 1.00000
S26 S 0.50000 0.50000 0.50000 1.00000
N1 N 0.35481 0.35481 0.14519 1.00000
N2 N 0.14519 0.35481 0.14519 1.00000
N3 N 0.14519 0.35481 0.35481 1.00000
N4 N 0.35481 0.14519 0.35481 1.00000
N5 N 0.35481 0.14519 0.14519 1.00000
N6 N 0.14519 0.14519 0.35481 1.00000
N7 N 0.85481 0.64519 0.85481 1.00000
N8 N 0.64519 0.64519 0.85481 1.00000
N9 N 0.64519 0.85481 0.85481 1.00000
N10 N 0.85481 0.85481 0.64519 1.00000
N11 N 0.85481 0.64519 0.64519 1.00000
N12 N 0.64519 0.85481 0.64519 1.00000
