Navigation

HEAS Data Platform · Materials Science Database

Fe2BS

Alexandria ALEX

Alex-ID: agm002019547 · Space group: C2/m (#12)

Basic Information

Formula
Fe2BS
Alex-ID
agm002019547
Elements
3
Sites
16
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
161.78
ų
Cell a
3.1742
Å
Cell b
10.3285
Å
Cell c
5.2467
Å
α angle
90.00
°
β angle
109.86
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Fe2BS
S
4.00 · 25.0%
B
4.00 · 25.0%
Fe
8.00 · 50.0%

Energy & Stability

Energy above hull
0.2926
eV/atom
Formation energy
-0.3194
eV/atom
Corrected total energy
-116.0317
eV
Raw total energy
-113.3779
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0280
eV
DOS at Fermi level
8.8487
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2_3544_spg12

Decomposition

FeB FeS

Computed at

2021-09-28 10:21:50

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: agm002019547).

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 agm002019547
data_agm002019547
_cell_length_a     3.17423
_cell_length_b     10.32848
_cell_length_c     5.24666
_cell_angle_alpha  90.00000
_cell_angle_beta   109.86439
_cell_angle_gamma  90.00000
_cell_volume       161.77672
_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
  S1 S 0.00000 0.19295 0.00000 1.00000
  S2 S 0.00000 0.80705 0.00000 1.00000
  S3 S 0.00000 0.69295 0.50000 1.00000
  S4 S 0.00000 0.30705 0.50000 1.00000
  B1 B 0.79549 0.00000 0.59069 1.00000
  B2 B 0.20451 0.00000 0.40931 1.00000
  B3 B 0.79549 0.50000 0.09069 1.00000
  B4 B 0.20451 0.50000 0.90931 1.00000
  Fe1 Fe 0.35728 0.37258 0.22598 1.00000
  Fe2 Fe 0.64272 0.37258 0.77402 1.00000
  Fe3 Fe 0.64272 0.62742 0.77402 1.00000
  Fe4 Fe 0.35728 0.62742 0.22598 1.00000
  Fe5 Fe 0.35728 0.87258 0.72598 1.00000
  Fe6 Fe 0.64272 0.87258 0.27402 1.00000
  Fe7 Fe 0.64272 0.12742 0.27402 1.00000
  Fe8 Fe 0.35728 0.12742 0.72598 1.00000
Get direct link