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Nb3OsS6

Alexandria ALEX

Alex-ID: agm003575813 · Space group: Cmc2_1 (#36)

Basic Information

Formula
Nb3OsS6
Alex-ID
agm003575813
Elements
3
Sites
20
Space group
Cmc2_1 (#36)
Crystal system
orthorhombic
Volume
359.62
ų
Cell a
5.9570
Å
Cell b
7.8614
Å
Cell c
7.8614
Å
α angle
102.36
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Nb3OsS6
Nb
6.00 · 30.0%
Os
2.00 · 10.0%
S
12.00 · 60.0%

Energy & Stability

Energy above hull
0.3528
eV/atom
Formation energy
-0.9976
eV/atom
Corrected total energy
-152.3600
eV
Raw total energy
-144.3985
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
13.5682
Total magnetisation
0.0003
μB

Additional Information

Prototype ID

AB3C6_331_spg36

Decomposition

Nb3S5 OsS2 Os

Computed at

2022-04-02 06:44:01.250157

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: agm003575813).

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 agm003575813
data_agm003575813
_cell_length_a     5.95700
_cell_length_b     7.86135
_cell_length_c     7.86135
_cell_angle_alpha  102.35881
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       359.61682
_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
  Nb1 Nb 0.45066 0.96572 0.73539 1.00000
  Nb2 Nb 0.95066 0.73539 0.96572 1.00000
  Nb3 Nb 0.36535 0.40003 0.59997 1.00000
  Nb4 Nb 0.86535 0.59997 0.40003 1.00000
  Nb5 Nb 0.95066 0.03428 0.26461 1.00000
  Nb6 Nb 0.45066 0.26461 0.03428 1.00000
  Os1 Os 0.09198 0.21510 0.78490 1.00000
  Os2 Os 0.59198 0.78490 0.21510 1.00000
  S1 S 0.16220 0.69630 0.63446 1.00000
  S2 S 0.66220 0.63446 0.69630 1.00000
  S3 S 0.23135 0.48090 0.90355 1.00000
  S4 S 0.73135 0.90355 0.48090 1.00000
  S5 S 0.15270 0.02754 0.97246 1.00000
  S6 S 0.68692 0.23115 0.76885 1.00000
  S7 S 0.18692 0.76885 0.23115 1.00000
  S8 S 0.65270 0.97246 0.02754 1.00000
  S9 S 0.23135 0.09645 0.51910 1.00000
  S10 S 0.73135 0.51910 0.09645 1.00000
  S11 S 0.16220 0.36554 0.30370 1.00000
  S12 S 0.66220 0.30370 0.36554 1.00000
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