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Sc2In3Os

Alexandria ALEX

Alex-ID: agm019743369 · Space group: P6_3/mmc (#194)

Basic Information

Formula
Sc2In3Os
Alex-ID
agm019743369
Elements
3
Sites
12
Space group
P6_3/mmc (#194)
Crystal system
hexagonal
Volume
256.95
ų
Cell a
4.6720
Å
Cell b
4.6720
Å
Cell c
13.5927
Å
α angle
90.00
°
β angle
90.00
°
γ angle
120.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sc2In3Os
Sc
4.00 · 33.3%
In
6.00 · 50.0%
Os
2.00 · 16.7%

Energy & Stability

Energy above hull
0.0856
eV/atom
Formation energy
-0.2728
eV/atom
Corrected total energy
-67.6767
eV
Raw total energy
-67.6767
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
5.1068
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3_5014_spg164

Decomposition

Sc2InOs ScIn3 ScOs2

Computed at

2025-04-14 06:59:49

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: agm019743369).

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 agm019743369
data_agm019743369
_cell_length_a     4.67202
_cell_length_b     4.67202
_cell_length_c     13.59269
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  120.00000
_cell_volume       256.94782
_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 0.64128 1.00000
  Sc2 Sc 0.00000 0.00000 0.35872 1.00000
  Sc3 Sc 0.00000 0.00000 0.14128 1.00000
  Sc4 Sc 0.00000 0.00000 0.85872 1.00000
  In1 In 0.66667 0.33333 0.25000 1.00000
  In2 In 0.33333 0.66667 0.75000 1.00000
  In3 In 0.66667 0.33333 0.54131 1.00000
  In4 In 0.33333 0.66667 0.45869 1.00000
  In5 In 0.33333 0.66667 0.04131 1.00000
  In6 In 0.66667 0.33333 0.95869 1.00000
  Os1 Os 0.66667 0.33333 0.75000 1.00000
  Os2 Os 0.33333 0.66667 0.25000 1.00000
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