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BaCeFe3S6O

Alexandria ALEX

Alex-ID: agm010959001 · Space group: P2_1 (#4)

Alexandria Database API

Basic Information

Formula
BaCeFe3S6O
Alex-ID
agm010959001
Elements
5
Sites
24
Space group
P2_1 (#4)
Crystal system
monoclinic
Volume
566.10
ų
Cell a
9.4088
Å
Cell b
6.2676
Å
Cell c
9.6070
Å
α angle
87.77
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
BaCeFe3S6O
Ba
2.00 · 8.3%
Ce
2.00 · 8.3%
Fe
6.00 · 25.0%
S
12.00 · 50.0%
O
2.00 · 8.3%

Energy & Stability

Energy above hull
0.2317
eV/atom
Formation energy
-1.4740
eV/atom
Corrected total energy
-161.3115
eV
Raw total energy
-135.5474
eV

Electronic Structure

Indirect band gap
0.1175
eV
Direct band gap
0.1220
eV
DOS at Fermi level
5.1502
Total magnetisation
28.1471
μB

Additional Information

Prototype ID

ABCD3E6_13_spg4

Decomposition

Ce4S3O4 FeS BaS FeS2

Computed at

2024-03-07 14:31:05.903866

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: agm010959001).

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

Loading 3D structure…

Style: Ball & Stick
Raw CIF Data 
# CIF generated by HEAS from Alexandria entry agm010959001
data_agm010959001
_cell_length_a     9.40877
_cell_length_b     6.26762
_cell_length_c     9.60700
_cell_angle_alpha  87.76995
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       566.10081
_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 0.32283 0.48555 0.39407 1.00000
  Ba2 Ba 0.82283 0.51445 0.60593 1.00000
  Ce1 Ce 0.64810 0.48628 0.08641 1.00000
  Ce2 Ce 0.14810 0.51372 0.91359 1.00000
  Fe1 Fe 0.49518 0.00521 0.75508 1.00000
  Fe2 Fe 0.99518 0.99479 0.24492 1.00000
  Fe3 Fe 0.13248 0.92588 0.65090 1.00000
  Fe4 Fe 0.63248 0.07412 0.34910 1.00000
  Fe5 Fe 0.88801 0.93727 0.90265 1.00000
  Fe6 Fe 0.38801 0.06273 0.09735 1.00000
  S1 S 0.12756 0.28160 0.66209 1.00000
  S2 S 0.62756 0.71840 0.33791 1.00000
  S3 S 0.85957 0.30721 0.91874 1.00000
  S4 S 0.35957 0.69279 0.08126 1.00000
  S5 S 0.16432 0.22217 0.15293 1.00000
  S6 S 0.66432 0.77783 0.84707 1.00000
  S7 S 0.83868 0.26190 0.30406 1.00000
  S8 S 0.33868 0.73810 0.69594 1.00000
  S9 S 0.05885 0.79305 0.44183 1.00000
  S10 S 0.55885 0.20695 0.55817 1.00000
  S11 S 0.93924 0.71559 0.10739 1.00000
  S12 S 0.43924 0.28441 0.89261 1.00000
  O1 O 0.52521 0.23580 0.20942 1.00000
  O2 O 0.02521 0.76420 0.79058 1.00000
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