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HEAS Data Platform · Materials Science Database

Sc5In2Os

Alexandria ALEX

Alex-ID: agm005964515 · Space group: I4/mmm (#139)

Basic Information

Formula
Sc5In2Os
Alex-ID
agm005964515
Elements
3
Sites
8
Space group
I4/mmm (#139)
Crystal system
tetragonal
Volume
167.83
ų
Cell a
4.8340
Å
Cell b
4.8340
Å
Cell c
7.9539
Å
α angle
107.69
°
β angle
107.69
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sc5In2Os
Sc
5.00 · 62.5%
In
2.00 · 25.0%
Os
1.00 · 12.5%

Energy & Stability

Energy above hull
0.1128
eV/atom
Formation energy
-0.2978
eV/atom
Corrected total energy
-50.8089
eV
Raw total energy
-50.8089
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
7.3392
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C5_257_spg139

Decomposition

Sc2In Sc2InOs Sc11Os4

Computed at

2023-09-04 05:04:32

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: agm005964515).

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 agm005964515
data_agm005964515
_cell_length_a     4.83402
_cell_length_b     4.83402
_cell_length_c     7.95389
_cell_angle_alpha  107.69064
_cell_angle_beta   107.69066
_cell_angle_gamma  90.00000
_cell_volume       167.82598
_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 0.50000 0.50000 0.00000 1.00000
  Sc2 Sc 0.88485 0.38485 0.76969 1.00000
  Sc3 Sc 0.38485 0.88485 0.76969 1.00000
  Sc4 Sc 0.11515 0.61515 0.23031 1.00000
  Sc5 Sc 0.61515 0.11515 0.23031 1.00000
  In1 In 0.74671 0.74671 0.49342 1.00000
  In2 In 0.25329 0.25329 0.50658 1.00000
  Os1 Os 0.00000 0.00000 0.00000 1.00000
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