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SrZnH6Rh

Alexandria ALEX

Alex-ID: agm007017844 · Space group: Imma (#74)

Basic Information

Formula
SrZnH6Rh
Alex-ID
agm007017844
Elements
4
Sites
18
Space group
Imma (#74)
Crystal system
orthorhombic
Volume
175.47
ų
Cell a
6.2486
Å
Cell b
6.2486
Å
Cell c
6.2486
Å
α angle
112.71
°
β angle
123.36
°
γ angle
93.67
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
SrZnH6Rh
Sr
2.00 · 11.1%
Zn
2.00 · 11.1%
H
12.00 · 66.7%
Rh
2.00 · 11.1%

Energy & Stability

Energy above hull
0.1378
eV/atom
Formation energy
-0.2937
eV/atom
Corrected total energy
-64.8025
eV
Raw total energy
-64.8025
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
2.6130
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABCD6_678_spg2

Decomposition

Zn3Rh Sr3(H6Rh)2 H2

Computed at

2024-01-28 05:56:30.805851

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: agm007017844).

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 agm007017844
data_agm007017844
_cell_length_a     6.24860
_cell_length_b     6.24860
_cell_length_c     6.24860
_cell_angle_alpha  112.70978
_cell_angle_beta   123.36449
_cell_angle_gamma  93.66791
_cell_volume       175.46611
_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
  Sr1 Sr 0.86836 0.61836 0.25000 1.00000
  Sr2 Sr 0.13164 0.38164 0.75000 1.00000
  Zn1 Zn 0.00000 0.00000 0.00000 1.00000
  Zn2 Zn 0.50000 0.00000 0.50000 1.00000
  H1 H 0.46069 0.71069 0.75000 1.00000
  H2 H 0.85268 0.10268 0.75000 1.00000
  H3 H 0.43815 0.13300 0.79402 1.00000
  H4 H 0.83898 0.64412 0.70598 1.00000
  H5 H 0.83898 0.13300 0.19485 1.00000
  H6 H 0.43815 0.64412 0.30515 1.00000
  H7 H 0.53931 0.28931 0.25000 1.00000
  H8 H 0.14732 0.89732 0.25000 1.00000
  H9 H 0.56185 0.86700 0.20598 1.00000
  H10 H 0.16102 0.35588 0.29402 1.00000
  H11 H 0.16102 0.86700 0.80515 1.00000
  H12 H 0.56185 0.35588 0.69485 1.00000
  Rh1 Rh 0.50000 0.50000 0.50000 1.00000
  Rh2 Rh 0.50000 0.00000 0.00000 1.00000
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