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ScNbOs

Alexandria ALEX

Alex-ID: agm017647956 · Space group: Cmcm (#63)

Basic Information

Formula
ScNbOs
Alex-ID
agm017647956
Elements
3
Sites
6
Space group
Cmcm (#63)
Crystal system
orthorhombic
Volume
105.14
ų
Cell a
7.2523
Å
Cell b
7.2523
Å
Cell c
4.6013
Å
α angle
90.00
°
β angle
90.00
°
γ angle
154.25
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
ScNbOs
Sc
2.00 · 33.3%
Nb
2.00 · 33.3%
Os
2.00 · 33.3%

Energy & Stability

Energy above hull
0.0384
eV/atom
Formation energy
-0.3167
eV/atom
Corrected total energy
-57.1622
eV
Raw total energy
-57.1622
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0469
eV
DOS at Fermi level
5.3783
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC_492_spg12

Decomposition

Sc2Os ScNbOs2 Nb3Os

Computed at

2025-04-16 04:14:00

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: agm017647956).

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 agm017647956
data_agm017647956
_cell_length_a     7.25228
_cell_length_b     7.25228
_cell_length_c     4.60126
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  154.25085
_cell_volume       105.13513
_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 0.92316 0.07684 0.75000 1.00000
  Sc2 Sc 0.07684 0.92316 0.25000 1.00000
  Nb1 Nb 0.76182 0.23818 0.25000 1.00000
  Nb2 Nb 0.23818 0.76182 0.75000 1.00000
  Os1 Os 0.41139 0.58861 0.25000 1.00000
  Os2 Os 0.58861 0.41139 0.75000 1.00000
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