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ScFeOs

Alexandria ALEX

Alex-ID: agm017251449 · Space group: Amm2 (#38)

Basic Information

Formula
ScFeOs
Alex-ID
agm017251449
Elements
3
Sites
12
Space group
Amm2 (#38)
Crystal system
orthorhombic
Volume
187.09
ų
Cell a
5.1491
Å
Cell b
5.1491
Å
Cell c
8.2002
Å
α angle
90.00
°
β angle
90.00
°
γ angle
120.62
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
ScFeOs
Sc
4.00 · 33.3%
Fe
4.00 · 33.3%
Os
4.00 · 33.3%

Energy & Stability

Energy above hull
0.0326
eV/atom
Formation energy
-0.3298
eV/atom
Corrected total energy
-108.0534
eV
Raw total energy
-108.0534
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0031
eV
DOS at Fermi level
10.5058
Total magnetisation
6.7451
μB

Additional Information

Prototype ID

ABC_47_spg38

Decomposition

ScFeOs

Computed at

2025-02-03 03:04:26

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: agm017251449).

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 agm017251449
data_agm017251449
_cell_length_a     5.14907
_cell_length_b     5.14907
_cell_length_c     8.20020
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  120.62418
_cell_volume       187.08852
_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
  Sc1 Sc 0.66647 0.33353 0.31755 1.00000
  Sc2 Sc 0.33376 0.66624 0.18885 1.00000
  Sc3 Sc 0.33376 0.66624 0.81115 1.00000
  Sc4 Sc 0.66647 0.33353 0.68245 1.00000
  Fe1 Fe 0.99940 0.00060 0.25560 1.00000
  Fe2 Fe 0.99940 0.00060 0.74440 1.00000
  Fe3 Fe 0.66418 0.83368 0.50000 1.00000
  Fe4 Fe 0.16632 0.33582 0.50000 1.00000
  Os1 Os 0.17165 0.82835 0.50000 1.00000
  Os2 Os 0.33831 0.16922 0.00000 1.00000
  Os3 Os 0.83078 0.66169 0.00000 1.00000
  Os4 Os 0.83053 0.16947 0.00000 1.00000
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