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HEAS Data Platform · Materials Science Database

Nb8S8O45

Alexandria ALEX

Alex-ID: agm005248931 · Space group: R-3 (#148)

Alexandria Database API

Basic Information

Formula
Nb8S8O45
Alex-ID
agm005248931
Elements
3
Sites
61
Space group
R-3 (#148)
Crystal system
trigonal
Volume
870.35
ų
Cell a
10.8397
Å
Cell b
10.8397
Å
Cell c
10.8397
Å
α angle
58.53
°
β angle
58.53
°
γ angle
58.53
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Nb8S8O45
Nb
8.00 · 13.1%
S
8.00 · 13.1%
O
45.00 · 73.8%

Energy & Stability

Energy above hull
0.0000
eV/atom
Formation energy
-2.3775
eV/atom
Corrected total energy
-481.7230
eV
Raw total energy
-444.8122
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
10.3286
Total magnetisation
2.0484
μB

Additional Information

Prototype ID

A8B8C45_0_spg148

Decomposition

Nb8S8O45

Computed at

2023-04-16 10:20:18.820667

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: agm005248931).

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 agm005248931
data_agm005248931
_cell_length_a     10.83971
_cell_length_b     10.83971
_cell_length_c     10.83971
_cell_angle_alpha  58.53074
_cell_angle_beta   58.53074
_cell_angle_gamma  58.53073
_cell_volume       870.34724
_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 0.42307 0.87943 0.32211 1.00000
  Nb2 Nb 0.87943 0.32211 0.42307 1.00000
  Nb3 Nb 0.32211 0.42307 0.87943 1.00000
  Nb4 Nb 0.57693 0.12057 0.67789 1.00000
  Nb5 Nb 0.12057 0.67789 0.57693 1.00000
  Nb6 Nb 0.67789 0.57693 0.12057 1.00000
  Nb7 Nb 0.37592 0.37592 0.37592 1.00000
  Nb8 Nb 0.62408 0.62408 0.62408 1.00000
  S1 S 0.18211 0.11765 0.55264 1.00000
  S2 S 0.11765 0.55264 0.18211 1.00000
  S3 S 0.55264 0.18211 0.11765 1.00000
  S4 S 0.81789 0.88235 0.44736 1.00000
  S5 S 0.88235 0.44736 0.81789 1.00000
  S6 S 0.44736 0.81789 0.88235 1.00000
  S7 S 0.14628 0.14628 0.14628 1.00000
  S8 S 0.85372 0.85372 0.85372 1.00000
  O1 O 0.54781 0.74377 0.21092 1.00000
  O2 O 0.74377 0.21092 0.54781 1.00000
  O3 O 0.21092 0.54781 0.74377 1.00000
  O4 O 0.45219 0.25623 0.78908 1.00000
  O5 O 0.25623 0.78908 0.45219 1.00000
  O6 O 0.78908 0.45219 0.25623 1.00000
  O7 O 0.48273 0.23658 0.52253 1.00000
  O8 O 0.23658 0.52253 0.48273 1.00000
  O9 O 0.52253 0.48273 0.23658 1.00000
  O10 O 0.51727 0.76342 0.47747 1.00000
  O11 O 0.76342 0.47747 0.51727 1.00000
  O12 O 0.47747 0.51727 0.76342 1.00000
  O13 O 0.03372 0.17095 0.29789 1.00000
  O14 O 0.17095 0.29789 0.03372 1.00000
  O15 O 0.29789 0.03372 0.17095 1.00000
  O16 O 0.96628 0.82905 0.70211 1.00000
  O17 O 0.82905 0.70211 0.96628 1.00000
  O18 O 0.70211 0.96628 0.82905 1.00000
  O19 O 0.27727 0.05547 0.42314 1.00000
  O20 O 0.05547 0.42314 0.27727 1.00000
  O21 O 0.42314 0.27727 0.05547 1.00000
  O22 O 0.72273 0.94453 0.57686 1.00000
  O23 O 0.94453 0.57686 0.72273 1.00000
  O24 O 0.57686 0.72273 0.94453 1.00000
  O25 O 0.22522 0.25271 0.50267 1.00000
  O26 O 0.25271 0.50267 0.22522 1.00000
  O27 O 0.50267 0.22522 0.25271 1.00000
  O28 O 0.77478 0.74729 0.49733 1.00000
  O29 O 0.74729 0.49733 0.77478 1.00000
  O30 O 0.49733 0.77478 0.74729 1.00000
  O31 O 0.80357 0.99406 0.30285 1.00000
  O32 O 0.99406 0.30285 0.80357 1.00000
  O33 O 0.30285 0.80357 0.99406 1.00000
  O34 O 0.19643 0.00594 0.69715 1.00000
  O35 O 0.00594 0.69715 0.19643 1.00000
  O36 O 0.69715 0.19643 0.00594 1.00000
  O37 O 0.01643 0.18748 0.55727 1.00000
  O38 O 0.18748 0.55727 0.01643 1.00000
  O39 O 0.55727 0.01643 0.18748 1.00000
  O40 O 0.98357 0.81252 0.44273 1.00000
  O41 O 0.81252 0.44273 0.98357 1.00000
  O42 O 0.44273 0.98357 0.81252 1.00000
  O43 O 0.09338 0.09338 0.09338 1.00000
  O44 O 0.90662 0.90662 0.90662 1.00000
  O45 O 0.00000 0.00000 0.00000 1.00000
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