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Sc6GaOs2

Alexandria ALEX

Alex-ID: agm005803969 · Space group: Immm (#71)

Basic Information

Formula
Sc6GaOs2
Alex-ID
agm005803969
Elements
3
Sites
18
Space group
Immm (#71)
Crystal system
orthorhombic
Volume
375.48
ų
Cell a
7.9012
Å
Cell b
7.9012
Å
Cell c
7.9012
Å
α angle
102.43
°
β angle
113.36
°
γ angle
112.85
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sc6GaOs2
Sc
12.00 · 66.7%
Ga
2.00 · 11.1%
Os
4.00 · 22.2%

Energy & Stability

Energy above hull
0.0603
eV/atom
Formation energy
-0.3837
eV/atom
Corrected total energy
-133.8626
eV
Raw total energy
-133.8626
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0069
eV
DOS at Fermi level
16.9750
Total magnetisation
-0.0001
μB

Additional Information

Prototype ID

AB2C6_712_spg71

Decomposition

Sc2GaOs Sc3Ga2 Sc11Os4

Computed at

2023-07-09 09:25:16.537137

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: agm005803969).

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 agm005803969
data_agm005803969
_cell_length_a     7.90120
_cell_length_b     7.90120
_cell_length_c     7.90120
_cell_angle_alpha  102.42855
_cell_angle_beta   113.36106
_cell_angle_gamma  112.84589
_cell_volume       375.47667
_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 0.53616 0.71689 0.81927 1.00000
  Sc2 Sc 0.46384 0.28311 0.18073 1.00000
  Sc3 Sc 0.10238 0.28311 0.81927 1.00000
  Sc4 Sc 0.89762 0.71689 0.18073 1.00000
  Sc5 Sc 0.79831 0.75601 0.55432 1.00000
  Sc6 Sc 0.20169 0.24399 0.44568 1.00000
  Sc7 Sc 0.20169 0.75601 0.95770 1.00000
  Sc8 Sc 0.79831 0.24399 0.04230 1.00000
  Sc9 Sc 0.69376 0.35818 0.66441 1.00000
  Sc10 Sc 0.30624 0.64182 0.33559 1.00000
  Sc11 Sc 0.30624 0.97065 0.66441 1.00000
  Sc12 Sc 0.69376 0.02935 0.33559 1.00000
  Ga1 Ga 0.00000 0.50000 0.50000 1.00000
  Ga2 Ga 0.00000 0.00000 0.00000 1.00000
  Os1 Os 0.50000 0.36512 0.86512 1.00000
  Os2 Os 0.50000 0.63488 0.13488 1.00000
  Os3 Os 0.67640 1.00000 0.67640 1.00000
  Os4 Os 0.32360 0.00000 0.32360 1.00000
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