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NbGeS4

Alexandria ALEX

Alex-ID: agm003747751 · Space group: P222 (#16)

Basic Information

Formula
NbGeS4
Alex-ID
agm003747751
Elements
3
Sites
12
Space group
P222 (#16)
Crystal system
orthorhombic
Volume
429.78
ų
Cell a
6.2013
Å
Cell b
6.1886
Å
Cell c
11.1990
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
NbGeS4
Nb
2.00 · 16.7%
Ge
2.00 · 16.7%
S
8.00 · 66.7%

Energy & Stability

Energy above hull
0.1767
eV/atom
Formation energy
-0.9488
eV/atom
Corrected total energy
-73.7796
eV
Raw total energy
-68.4720
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0133
eV
DOS at Fermi level
5.7927
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC4_105_spg16

Decomposition

GeS2 NbS2

Computed at

2022-04-19 04:30:01.419934

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: agm003747751).

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 agm003747751
data_agm003747751
_cell_length_a     6.20128
_cell_length_b     6.18860
_cell_length_c     11.19895
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       429.78492
_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 0.00000 0.00000 0.00000 1.00000
  Nb2 Nb 0.50000 0.00000 0.50000 1.00000
  Ge1 Ge 0.00000 0.50000 0.00000 1.00000
  Ge2 Ge 0.00000 0.00000 0.50000 1.00000
  S1 S 0.19743 0.25025 0.10923 1.00000
  S2 S 0.19743 0.74975 0.89077 1.00000
  S3 S 0.80257 0.25025 0.89077 1.00000
  S4 S 0.80257 0.74975 0.10923 1.00000
  S5 S 0.74965 0.80203 0.60907 1.00000
  S6 S 0.74965 0.19797 0.39093 1.00000
  S7 S 0.25035 0.80203 0.39093 1.00000
  S8 S 0.25035 0.19797 0.60907 1.00000
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