Navigation

HEAS Data Platform · Materials Science Database

FeSbAs

Alexandria ALEX

Alex-ID: agm002064367 · Space group: Cm (#8)

Basic Information

Formula
FeSbAs
Alex-ID
agm002064367
Elements
3
Sites
12
Space group
Cm (#8)
Crystal system
monoclinic
Volume
234.97
ų
Cell a
7.9522
Å
Cell b
3.1616
Å
Cell c
11.9158
Å
α angle
90.00
°
β angle
128.34
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
FeSbAs
Sb
4.00 · 33.3%
As
4.00 · 33.3%
Fe
4.00 · 33.3%

Energy & Stability

Energy above hull
0.1427
eV/atom
Formation energy
-0.0047
eV/atom
Corrected total energy
-68.9953
eV
Raw total energy
-68.9953
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0012
eV
DOS at Fermi level
7.7340
Total magnetisation
3.5418
μB

Additional Information

Prototype ID

ABC_3099_spg8

Decomposition

FeSb2 FeAs2

Computed at

2021-11-09 00:38:12

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: agm002064367).

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 agm002064367
data_agm002064367
_cell_length_a     7.95224
_cell_length_b     3.16158
_cell_length_c     11.91579
_cell_angle_alpha  90.00000
_cell_angle_beta   128.34166
_cell_angle_gamma  90.00000
_cell_volume       234.97006
_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
  Sb1 Sb 0.01929 0.00000 0.72137 1.00000
  Sb2 Sb 0.01929 0.50000 0.22137 1.00000
  Sb3 Sb 0.52774 0.00000 0.70235 1.00000
  Sb4 Sb 0.52774 0.50000 0.20235 1.00000
  As1 As 0.53277 0.00000 0.42236 1.00000
  As2 As 0.53277 0.50000 0.92236 1.00000
  As3 As 0.02405 0.00000 0.46743 1.00000
  As4 As 0.02405 0.50000 0.96743 1.00000
  Fe1 Fe 0.22769 0.00000 0.16267 1.00000
  Fe2 Fe 0.22769 0.50000 0.66267 1.00000
  Fe3 Fe 0.80889 0.00000 0.99239 1.00000
  Fe4 Fe 0.80889 0.50000 0.49239 1.00000
Get direct link