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NaGeS2

Alexandria ALEX

Alex-ID: agm005707145 · Space group: P2/m (#10)

Basic Information

Formula
NaGeS2
Alex-ID
agm005707145
Elements
3
Sites
8
Space group
P2/m (#10)
Crystal system
monoclinic
Volume
198.99
ų
Cell a
3.6522
Å
Cell b
8.6751
Å
Cell c
6.9049
Å
α angle
65.45
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
NaGeS2
Na
2.00 · 25.0%
Ge
2.00 · 25.0%
S
4.00 · 50.0%

Energy & Stability

Energy above hull
0.0032
eV/atom
Formation energy
-1.0295
eV/atom
Corrected total energy
-36.6185
eV
Raw total energy
-33.9647
eV

Electronic Structure

Indirect band gap
0.9812
eV
Direct band gap
0.9819
eV
DOS at Fermi level
-0.0212
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2_1453_spg10

Decomposition

Na2GeS3 Na2Ge2S5 Ge

Computed at

2023-07-12 08:32:45.079119

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: agm005707145).

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 agm005707145
data_agm005707145
_cell_length_a     3.65220
_cell_length_b     8.67511
_cell_length_c     6.90493
_cell_angle_alpha  65.44655
_cell_angle_beta   89.99817
_cell_angle_gamma  90.00232
_cell_volume       198.98801
_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
  Na1 Na 0.53156 0.20417 0.72734 1.00000
  Na2 Na 0.53172 0.70382 0.72863 1.00000
  Ge1 Ge 0.03258 0.04911 0.33508 1.00000
  Ge2 Ge 0.03260 0.35793 0.12054 1.00000
  S1 S 0.53245 0.94324 0.21845 1.00000
  S2 S 0.53248 0.46378 0.23730 1.00000
  S3 S 0.03189 0.43899 0.77825 1.00000
  S4 S 0.03178 0.96886 0.67724 1.00000
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