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ScFe3Os2

Alexandria ALEX

Alex-ID: agm034663446 · Space group: P6/mmm (#191)

Basic Information

Formula
ScFe3Os2
Alex-ID
agm034663446
Elements
3
Sites
6
Space group
P6/mmm (#191)
Crystal system
hexagonal
Volume
88.39
ų
Cell a
4.8594
Å
Cell b
4.8594
Å
Cell c
4.3223
Å
α angle
90.00
°
β angle
90.00
°
γ angle
120.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
ScFe3Os2
Sc
1.00 · 16.7%
Fe
3.00 · 50.0%
Os
2.00 · 33.3%

Energy & Stability

Energy above hull
0.1907
eV/atom
Formation energy
0.0011
eV/atom
Corrected total energy
-54.1723
eV
Raw total energy
-54.1723
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
5.2749
Total magnetisation
6.6938
μB

Additional Information

Prototype ID

AB2C3_1_spg191

Decomposition

Fe ScOs2

Computed at

2024-09-13 13:11:17.264014

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: agm034663446).

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 agm034663446
data_agm034663446
_cell_length_a     4.85943
_cell_length_b     4.85943
_cell_length_c     4.32226
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  120.00000
_cell_volume       88.39190
_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 0.00000 0.00000 0.00000 1.00000
  Fe1 Fe 0.50000 0.50000 0.50000 1.00000
  Fe2 Fe 0.00000 0.50000 0.50000 1.00000
  Fe3 Fe 0.50000 0.00000 0.50000 1.00000
  Os1 Os 0.66667 0.33333 0.00000 1.00000
  Os2 Os 0.33333 0.66667 0.00000 1.00000
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