FeSb6(Pb2S7)2
Alexandria ALEXAlex-ID: agm006233602 · Space group: P2_1/c (#14)
Basic Information
Formula
FeSb6(Pb2S7)2
Alex-ID
agm006233602
Elements
4
Sites
50
Space group
P2_1/c (#14)
Crystal system
monoclinic
Volume
1,260.88
ų
Cell a
19.4830
Å
Cell b
4.0523
Å
Cell c
15.9921
Å
α angle
87.01
°
β angle
90.00
°
γ angle
90.00
°
Composition
Element Composition (atomic fraction)
Composition Info
Formula
FeSb6(Pb2S7)2
Fe
2.00 · 4.0%
Sb
12.00 · 24.0%
Pb
8.00 · 16.0%
S
28.00 · 56.0%
Energy & Stability
Energy above hull
0.0410
eV/atom
Formation energy
-0.7033
eV/atom
Corrected total energy
-246.7953
eV
Raw total energy
-228.2184
eV
Electronic Structure
Indirect band gap
0.0000
eV
Direct band gap
0.0594
eV
DOS at Fermi level
11.5066
Total magnetisation
7.9793
μB
Additional Information
Prototype ID
AB4C6D14_1_spg14
Decomposition
Sb8(PbS5)3 FeS2 FeSbS PbS
Computed at
2024-10-21 00:20:57
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: agm006233602).
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 agm006233602
data_agm006233602
_cell_length_a 19.48301
_cell_length_b 4.05234
_cell_length_c 15.99207
_cell_angle_alpha 87.00795
_cell_angle_beta 90.00000
_cell_angle_gamma 90.00000
_cell_volume 1260.88018
_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 0.00000 0.00000 0.00000 1.00000
Fe2 Fe 0.50000 0.00000 0.50000 1.00000
Sb1 Sb 0.44215 0.60355 0.31620 1.00000
Sb2 Sb 0.44394 0.34832 0.89507 1.00000
Sb3 Sb 0.94394 0.65168 0.60493 1.00000
Sb4 Sb 0.94215 0.39645 0.18380 1.00000
Sb5 Sb 0.05785 0.60355 0.81620 1.00000
Sb6 Sb 0.05606 0.34832 0.39507 1.00000
Sb7 Sb 0.55785 0.39645 0.68380 1.00000
Sb8 Sb 0.55606 0.65168 0.10493 1.00000
Sb9 Sb 0.66022 0.66909 0.87507 1.00000
Sb10 Sb 0.16022 0.33091 0.62493 1.00000
Sb11 Sb 0.33978 0.33091 0.12493 1.00000
Sb12 Sb 0.83978 0.66909 0.37507 1.00000
Pb1 Pb 0.86191 0.05709 0.81819 1.00000
Pb2 Pb 0.36191 0.94291 0.68181 1.00000
Pb3 Pb 0.13809 0.94291 0.18181 1.00000
Pb4 Pb 0.63809 0.05709 0.31819 1.00000
Pb5 Pb 0.75518 0.09430 0.57635 1.00000
Pb6 Pb 0.25518 0.90570 0.92365 1.00000
Pb7 Pb 0.24482 0.90570 0.42365 1.00000
Pb8 Pb 0.74482 0.09430 0.07635 1.00000
S1 S 0.79936 0.14881 0.28152 1.00000
S2 S 0.50795 0.05241 0.21431 1.00000
S3 S 0.00795 0.94759 0.28569 1.00000
S4 S 0.49205 0.94759 0.78569 1.00000
S5 S 0.99205 0.05241 0.71431 1.00000
S6 S 0.89411 0.09469 0.50092 1.00000
S7 S 0.39411 0.90531 0.99908 1.00000
S8 S 0.10589 0.90531 0.49908 1.00000
S9 S 0.60589 0.09469 0.00092 1.00000
S10 S 0.72945 0.62077 0.45109 1.00000
S11 S 0.59981 0.97823 0.58417 1.00000
S12 S 0.09981 0.02177 0.91583 1.00000
S13 S 0.40019 0.02177 0.41583 1.00000
S14 S 0.90019 0.97823 0.08417 1.00000
S15 S 0.95459 0.53748 0.90777 1.00000
S16 S 0.45459 0.46252 0.59223 1.00000
S17 S 0.04541 0.46252 0.09223 1.00000
S18 S 0.54541 0.53748 0.40777 1.00000
S19 S 0.83584 0.58438 0.68533 1.00000
S20 S 0.33584 0.41562 0.81467 1.00000
S21 S 0.16416 0.41562 0.31467 1.00000
S22 S 0.66416 0.58438 0.18533 1.00000
S23 S 0.70064 0.14881 0.78152 1.00000
S24 S 0.20064 0.85119 0.71848 1.00000
S25 S 0.29936 0.85119 0.21848 1.00000
S26 S 0.27055 0.37923 0.54891 1.00000
S27 S 0.77055 0.62077 0.95109 1.00000
S28 S 0.22945 0.37923 0.04891 1.00000
