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ScNb5Os6

Alexandria ALEX

Alex-ID: agm006110141 · Space group: Immm (#71)

Basic Information

Formula
ScNb5Os6
Alex-ID
agm006110141
Elements
3
Sites
12
Space group
Immm (#71)
Crystal system
orthorhombic
Volume
195.28
ų
Cell a
4.5087
Å
Cell b
7.8960
Å
Cell c
7.8960
Å
α angle
121.29
°
β angle
106.59
°
γ angle
106.59
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
ScNb5Os6
Sc
1.00 · 8.3%
Nb
5.00 · 41.7%
Os
6.00 · 50.0%

Energy & Stability

Energy above hull
0.0711
eV/atom
Formation energy
-0.2171
eV/atom
Corrected total energy
-126.6641
eV
Raw total energy
-126.6641
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0151
eV
DOS at Fermi level
9.3690
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB5C6_53_spg71

Decomposition

ScNbOs2 Nb3Os2 Os

Computed at

2023-09-06 08:38:27.961602

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: agm006110141).

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 agm006110141
data_agm006110141
_cell_length_a     4.50871
_cell_length_b     7.89595
_cell_length_c     7.89595
_cell_angle_alpha  121.28726
_cell_angle_beta   106.58921
_cell_angle_gamma  106.58922
_cell_volume       195.27891
_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
  Nb1 Nb 0.50000 0.17089 0.82911 1.00000
  Nb2 Nb 0.00000 0.33057 0.66943 1.00000
  Nb3 Nb 0.50000 0.50000 0.50000 1.00000
  Nb4 Nb 1.00000 0.66943 0.33057 1.00000
  Nb5 Nb 0.50000 0.82911 0.17089 1.00000
  Os1 Os 0.24995 0.08938 0.41050 1.00000
  Os2 Os 0.75005 0.58950 0.91062 1.00000
  Os3 Os 0.75198 0.25199 0.25199 1.00000
  Os4 Os 0.24802 0.74801 0.74801 1.00000
  Os5 Os 0.24995 0.41050 0.08938 1.00000
  Os6 Os 0.75005 0.91062 0.58950 1.00000
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