Ba7(Fe3S7)2
Alexandria ALEXAlex-ID: agm006228941 · Space group: C2/c (#15)
Basic Information
Formula
Ba7(Fe3S7)2
Alex-ID
agm006228941
Elements
3
Sites
54
Space group
C2/c (#15)
Crystal system
monoclinic
Volume
1,408.54
ų
Cell a
13.5832
Å
Cell b
13.5832
Å
Cell c
15.0630
Å
α angle
62.38
°
β angle
62.38
°
γ angle
35.46
°
Composition
Element Composition (atomic fraction)
Composition Info
Formula
Ba7(Fe3S7)2
Ba
14.00 · 25.9%
Fe
12.00 · 22.2%
S
28.00 · 51.9%
Energy & Stability
Energy above hull
0.0627
eV/atom
Formation energy
-1.6074
eV/atom
Corrected total energy
-330.8369
eV
Raw total energy
-312.2600
eV
Electronic Structure
Indirect band gap
0.0000
eV
Direct band gap
0.0059
eV
DOS at Fermi level
14.3064
Total magnetisation
49.8518
μB
Additional Information
Prototype ID
A6B7C14_1_spg15
Decomposition
FeS FeS2 BaS
Computed at
2024-10-20 22:43:33
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: agm006228941).
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 agm006228941
data_agm006228941
_cell_length_a 13.58318
_cell_length_b 13.58318
_cell_length_c 15.06300
_cell_angle_alpha 62.37837
_cell_angle_beta 62.37837
_cell_angle_gamma 35.46401
_cell_volume 1408.53556
_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
Ba1 Ba 0.28145 0.36746 0.73353 1.00000
Ba2 Ba 0.68040 0.31960 0.25000 1.00000
Ba3 Ba 0.78108 0.85656 0.87524 1.00000
Ba4 Ba 0.21892 0.14344 0.12476 1.00000
Ba5 Ba 0.71855 0.63254 0.26647 1.00000
Ba6 Ba 0.63254 0.71855 0.76647 1.00000
Ba7 Ba 0.79568 0.22523 0.92546 1.00000
Ba8 Ba 0.20432 0.77477 0.07454 1.00000
Ba9 Ba 0.31960 0.68040 0.75000 1.00000
Ba10 Ba 0.14344 0.21892 0.62476 1.00000
Ba11 Ba 0.85656 0.78108 0.37524 1.00000
Ba12 Ba 0.36746 0.28145 0.23353 1.00000
Ba13 Ba 0.22523 0.79568 0.42546 1.00000
Ba14 Ba 0.77477 0.20432 0.57454 1.00000
Fe1 Fe 0.12814 0.60199 0.01438 1.00000
Fe2 Fe 0.81279 0.91019 0.08768 1.00000
Fe3 Fe 0.87186 0.39801 0.98562 1.00000
Fe4 Fe 0.43230 0.29453 0.95000 1.00000
Fe5 Fe 0.91019 0.81279 0.58768 1.00000
Fe6 Fe 0.18721 0.08981 0.91232 1.00000
Fe7 Fe 0.56770 0.70547 0.05000 1.00000
Fe8 Fe 0.39801 0.87186 0.48562 1.00000
Fe9 Fe 0.70547 0.56770 0.55000 1.00000
Fe10 Fe 0.29453 0.43230 0.45000 1.00000
Fe11 Fe 0.08981 0.18721 0.41232 1.00000
Fe12 Fe 0.60199 0.12814 0.51438 1.00000
S1 S 0.60306 0.53922 0.00121 1.00000
S2 S 0.95738 0.44014 0.43100 1.00000
S3 S 0.16380 0.44856 0.95180 1.00000
S4 S 0.05516 0.77002 0.66448 1.00000
S5 S 0.46078 0.39694 0.49879 1.00000
S6 S 0.97579 0.87356 0.92459 1.00000
S7 S 0.77002 0.05516 0.16448 1.00000
S8 S 0.02421 0.12644 0.07541 1.00000
S9 S 0.01659 0.36649 0.82099 1.00000
S10 S 0.12644 0.02421 0.57541 1.00000
S11 S 0.94484 0.22998 0.33552 1.00000
S12 S 0.44014 0.95738 0.93100 1.00000
S13 S 0.63351 0.98341 0.67901 1.00000
S14 S 0.44856 0.16380 0.45180 1.00000
S15 S 0.26669 0.56014 0.28817 1.00000
S16 S 0.98341 0.63351 0.17901 1.00000
S17 S 0.87356 0.97579 0.42459 1.00000
S18 S 0.83620 0.55144 0.04820 1.00000
S19 S 0.56014 0.26669 0.78817 1.00000
S20 S 0.39694 0.46078 0.99879 1.00000
S21 S 0.53922 0.60306 0.50121 1.00000
S22 S 0.43986 0.73331 0.21183 1.00000
S23 S 0.73331 0.43986 0.71183 1.00000
S24 S 0.36649 0.01659 0.32099 1.00000
S25 S 0.22998 0.94484 0.83552 1.00000
S26 S 0.04262 0.55986 0.56900 1.00000
S27 S 0.55986 0.04262 0.06900 1.00000
S28 S 0.55144 0.83620 0.54820 1.00000
