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Zr3RhS6

Alexandria ALEX

Alex-ID: agm003572267 · Space group: R-3 (#148)

Basic Information

Formula
Zr3RhS6
Alex-ID
agm003572267
Elements
3
Sites
20
Space group
R-3 (#148)
Crystal system
trigonal
Volume
398.87
ų
Cell a
7.3693
Å
Cell b
7.3693
Å
Cell c
7.3693
Å
α angle
87.26
°
β angle
87.26
°
γ angle
87.26
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Zr3RhS6
Zr
6.00 · 30.0%
Rh
2.00 · 10.0%
S
12.00 · 60.0%

Energy & Stability

Energy above hull
0.1680
eV/atom
Formation energy
-1.5970
eV/atom
Corrected total energy
-147.4615
eV
Raw total energy
-139.4999
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0001
eV
DOS at Fermi level
9.0788
Total magnetisation
0.0001
μB

Additional Information

Prototype ID

AB3C6_286_spg148

Decomposition

ZrRh7 Rh17S15 ZrS2

Computed at

2022-04-02 11:00:19.326265

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: agm003572267).

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 agm003572267
data_agm003572267
_cell_length_a     7.36929
_cell_length_b     7.36929
_cell_length_c     7.36929
_cell_angle_alpha  87.26153
_cell_angle_beta   87.26153
_cell_angle_gamma  87.26153
_cell_volume       398.87050
_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
  Zr1 Zr 0.41619 0.93244 0.78729 1.00000
  Zr2 Zr 0.93244 0.78729 0.41619 1.00000
  Zr3 Zr 0.21271 0.58381 0.06756 1.00000
  Zr4 Zr 0.78729 0.41619 0.93244 1.00000
  Zr5 Zr 0.06756 0.21271 0.58381 1.00000
  Zr6 Zr 0.58381 0.06756 0.21271 1.00000
  Rh1 Rh 0.00000 0.00000 0.00000 1.00000
  Rh2 Rh 0.50000 0.50000 0.50000 1.00000
  S1 S 0.30560 0.90838 0.12509 1.00000
  S2 S 0.09162 0.87491 0.69440 1.00000
  S3 S 0.58628 0.81204 0.47238 1.00000
  S4 S 0.87491 0.69440 0.09162 1.00000
  S5 S 0.47238 0.58628 0.81204 1.00000
  S6 S 0.18796 0.52762 0.41372 1.00000
  S7 S 0.81204 0.47238 0.58628 1.00000
  S8 S 0.52762 0.41372 0.18796 1.00000
  S9 S 0.12509 0.30560 0.90838 1.00000
  S10 S 0.41372 0.18796 0.52762 1.00000
  S11 S 0.90838 0.12509 0.30560 1.00000
  S12 S 0.69440 0.09162 0.87491 1.00000
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