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Na2Ge(RhS3)2

Alexandria ALEX

Alex-ID: agm004580077 · Space group: C2/m (#12)

Basic Information

Formula
Na2Ge(RhS3)2
Alex-ID
agm004580077
Elements
4
Sites
11
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
218.39
ų
Cell a
6.1992
Å
Cell b
6.1992
Å
Cell c
6.9074
Å
α angle
98.57
°
β angle
98.57
°
γ angle
120.41
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Na2Ge(RhS3)2
Na
2.00 · 18.2%
Ge
1.00 · 9.1%
Rh
2.00 · 18.2%
S
6.00 · 54.5%

Energy & Stability

Energy above hull
0.0000
eV/atom
Formation energy
-1.0556
eV/atom
Corrected total energy
-58.3351
eV
Raw total energy
-54.3544
eV

Electronic Structure

Indirect band gap
1.6693
eV
Direct band gap
1.7774
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C2D6_25_spg12

Decomposition

Na2Ge(RhS3)2

Computed at

2022-06-24 04:13:31.813378

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: agm004580077).

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 agm004580077
data_agm004580077
_cell_length_a     6.19921
_cell_length_b     6.19921
_cell_length_c     6.90735
_cell_angle_alpha  98.57294
_cell_angle_beta   98.57294
_cell_angle_gamma  120.40803
_cell_volume       218.39204
_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 0.83461 0.16539 0.00000 1.00000
  Na2 Na 0.16539 0.83461 0.00000 1.00000
  Ge1 Ge 0.00000 0.00000 0.50000 1.00000
  Rh1 Rh 0.33271 0.66729 0.50000 1.00000
  Rh2 Rh 0.66729 0.33271 0.50000 1.00000
  S1 S 0.72596 0.72596 0.68927 1.00000
  S2 S 0.06208 0.40459 0.68997 1.00000
  S3 S 0.27404 0.27404 0.31073 1.00000
  S4 S 0.40459 0.06208 0.68997 1.00000
  S5 S 0.93792 0.59541 0.31003 1.00000
  S6 S 0.59541 0.93792 0.31003 1.00000
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