Ba6Fe14Cu11S27
Alexandria ALEXAlex-ID: agm006229969 · Space group: P1 (#1)
Basic Information
Formula
Ba6Fe14Cu11S27
Alex-ID
agm006229969
Elements
4
Sites
58
Space group
P1 (#1)
Crystal system
triclinic
Volume
1,114.95
ų
Cell a
10.3079
Å
Cell b
10.3649
Å
Cell c
10.4360
Å
α angle
89.49
°
β angle
89.86
°
γ angle
89.89
°
Composition
Element Composition (atomic fraction)
Composition Info
Formula
Ba6Fe14Cu11S27
Ba
6.00 · 10.3%
Fe
14.00 · 24.1%
Cu
11.00 · 19.0%
S
27.00 · 46.6%
Energy & Stability
Energy above hull
0.0774
eV/atom
Formation energy
-0.9693
eV/atom
Corrected total energy
-343.4351
eV
Raw total energy
-325.5217
eV
Electronic Structure
Indirect band gap
0.0000
eV
Direct band gap
0.0080
eV
DOS at Fermi level
30.6559
Total magnetisation
45.8377
μB
Additional Information
Prototype ID
A6B11C14D27_0_spg1
Decomposition
FeS FeS2 BaS Cu
Computed at
2024-10-21 00:13:16
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: agm006229969).
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 agm006229969
data_agm006229969
_cell_length_a 10.30794
_cell_length_b 10.36494
_cell_length_c 10.43599
_cell_angle_alpha 89.49430
_cell_angle_beta 89.86212
_cell_angle_gamma 89.89238
_cell_volume 1114.94549
_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 0.30418 0.00012 0.99562 1.00000
Ba2 Ba 0.69657 0.00104 0.99630 1.00000
Ba3 Ba 0.00047 0.00063 0.30398 1.00000
Ba4 Ba 0.00118 0.00069 0.69802 1.00000
Ba5 Ba 0.99986 0.69624 0.99727 1.00000
Ba6 Ba 0.00033 0.30398 0.00023 1.00000
Fe1 Fe 0.37304 0.62679 0.13518 1.00000
Fe2 Fe 0.62630 0.62638 0.13539 1.00000
Fe3 Fe 0.37494 0.37199 0.13567 1.00000
Fe4 Fe 0.62614 0.37124 0.13575 1.00000
Fe5 Fe 0.62338 0.87243 0.37804 1.00000
Fe6 Fe 0.62372 0.13170 0.36951 1.00000
Fe7 Fe 0.12879 0.62999 0.36892 1.00000
Fe8 Fe 0.86984 0.62970 0.37107 1.00000
Fe9 Fe 0.37679 0.13525 0.37060 1.00000
Fe10 Fe 0.50102 0.50019 0.50086 1.00000
Fe11 Fe 0.63023 0.85997 0.63104 1.00000
Fe12 Fe 0.13153 0.36659 0.63343 1.00000
Fe13 Fe 0.37229 0.86335 0.63184 1.00000
Fe14 Fe 0.86999 0.36655 0.63403 1.00000
Cu1 Cu 0.14238 0.36448 0.36519 1.00000
Cu2 Cu 0.85754 0.36360 0.36543 1.00000
Cu3 Cu 0.36440 0.85689 0.36407 1.00000
Cu4 Cu 0.14128 0.63666 0.63429 1.00000
Cu5 Cu 0.63613 0.14261 0.63606 1.00000
Cu6 Cu 0.85848 0.63630 0.63486 1.00000
Cu7 Cu 0.36482 0.13974 0.63473 1.00000
Cu8 Cu 0.63309 0.63525 0.85448 1.00000
Cu9 Cu 0.36796 0.63456 0.85606 1.00000
Cu10 Cu 0.63536 0.37014 0.85553 1.00000
Cu11 Cu 0.36544 0.36901 0.85466 1.00000
S1 S 0.00026 0.99959 0.00374 1.00000
S2 S 0.50050 0.25036 0.99885 1.00000
S3 S 0.22173 0.77062 0.22130 1.00000
S4 S 0.76922 0.77465 0.23029 1.00000
S5 S 0.22977 0.22226 0.22262 1.00000
S6 S 0.77147 0.22124 0.22253 1.00000
S7 S 0.99882 0.50022 0.24571 1.00000
S8 S 0.49949 0.99795 0.24047 1.00000
S9 S 0.50012 0.49993 0.27444 1.00000
S10 S 0.25950 0.49955 0.50089 1.00000
S11 S 0.50044 0.26509 0.50075 1.00000
S12 S 0.99987 0.75545 0.49693 1.00000
S13 S 0.75280 0.00111 0.50130 1.00000
S14 S 0.50021 0.73103 0.50279 1.00000
S15 S 0.74049 0.49874 0.50230 1.00000
S16 S 0.00065 0.24468 0.50126 1.00000
S17 S 0.25023 0.99852 0.49896 1.00000
S18 S 0.50046 0.50119 0.73307 1.00000
S19 S 0.00049 0.49991 0.75448 1.00000
S20 S 0.50124 0.99852 0.75245 1.00000
S21 S 0.22328 0.78243 0.77621 1.00000
S22 S 0.77962 0.78316 0.77784 1.00000
S23 S 0.21831 0.22340 0.77762 1.00000
S24 S 0.78287 0.22401 0.77831 1.00000
S25 S 0.50026 0.75055 0.00202 1.00000
S26 S 0.25023 0.50044 0.00208 1.00000
S27 S 0.75018 0.50132 0.00265 1.00000
