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ZrH6Rh2S

Alexandria ALEX

Alex-ID: agm007719787 · Space group: C2/c (#15)

Basic Information

Formula
ZrH6Rh2S
Alex-ID
agm007719787
Elements
4
Sites
20
Space group
C2/c (#15)
Crystal system
monoclinic
Volume
181.87
ų
Cell a
5.7857
Å
Cell b
5.7857
Å
Cell c
7.5918
Å
α angle
66.53
°
β angle
66.53
°
γ angle
53.06
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
ZrH6Rh2S
Zr
2.00 · 10.0%
H
12.00 · 60.0%
Rh
4.00 · 20.0%
S
2.00 · 10.0%

Energy & Stability

Energy above hull
0.1048
eV/atom
Formation energy
-0.4016
eV/atom
Corrected total energy
-101.6657
eV
Raw total energy
-100.3388
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0196
eV
DOS at Fermi level
4.0878
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D6_756_spg15

Decomposition

Zr(HS)2 ZrH2S H8Rh3 ZrHRh3

Computed at

2024-03-05 19:45:23.569799

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: agm007719787).

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 agm007719787
data_agm007719787
_cell_length_a     5.78569
_cell_length_b     5.78569
_cell_length_c     7.59179
_cell_angle_alpha  66.52904
_cell_angle_beta   66.52904
_cell_angle_gamma  53.05572
_cell_volume       181.87161
_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 0.47951 0.52049 0.75000 1.00000
  Zr2 Zr 0.52049 0.47951 0.25000 1.00000
  H1 H 0.50424 0.92038 0.89107 1.00000
  H2 H 0.07962 0.49576 0.60893 1.00000
  H3 H 0.49576 0.07962 0.10893 1.00000
  H4 H 0.92038 0.50424 0.39107 1.00000
  H5 H 0.20269 0.31249 0.89031 1.00000
  H6 H 0.68751 0.79731 0.60969 1.00000
  H7 H 0.79731 0.68751 0.10969 1.00000
  H8 H 0.31249 0.20269 0.39031 1.00000
  H9 H 0.58360 0.27214 0.55544 1.00000
  H10 H 0.72786 0.41640 0.94456 1.00000
  H11 H 0.41640 0.72786 0.44456 1.00000
  H12 H 0.27214 0.58360 0.05544 1.00000
  Rh1 Rh 0.14399 0.35894 0.16428 1.00000
  Rh2 Rh 0.64106 0.85601 0.33572 1.00000
  Rh3 Rh 0.85601 0.64106 0.83572 1.00000
  Rh4 Rh 0.35894 0.14399 0.66428 1.00000
  S1 S 0.98440 0.01560 0.75000 1.00000
  S2 S 0.01560 0.98440 0.25000 1.00000
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