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Sr4Zn8Rh

Alexandria ALEX

Alex-ID: agm097651863 · Space group: P6/mmm (#191)

Basic Information

Formula
Sr4Zn8Rh
Alex-ID
agm097651863
Elements
3
Sites
13
Space group
P6/mmm (#191)
Crystal system
hexagonal
Volume
346.42
ų
Cell a
8.7432
Å
Cell b
8.7432
Å
Cell c
5.2327
Å
α angle
90.00
°
β angle
90.00
°
γ angle
120.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sr4Zn8Rh
Sr
4.00 · 30.8%
Zn
8.00 · 61.5%
Rh
1.00 · 7.7%

Energy & Stability

Energy above hull
0.0941
eV/atom
Formation energy
-0.1925
eV/atom
Corrected total energy
-26.8382
eV
Raw total energy
-26.8382
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
6.2988
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB4C8_791_spg191

Decomposition

SrZn2Rh SrZn2

Computed at

2025-06-19 23:17:06

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: agm097651863).

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 agm097651863
data_agm097651863
_cell_length_a     8.74322
_cell_length_b     8.74322
_cell_length_c     5.23272
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  120.00000
_cell_volume       346.41847
_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 0.00000 0.00000 0.00000 1.00000
  Sr2 Sr 0.00000 0.50000 0.00000 1.00000
  Sr3 Sr 0.50000 0.00000 0.00000 1.00000
  Sr4 Sr 0.50000 0.50000 0.00000 1.00000
  Zn1 Zn 0.17062 0.34123 0.50000 1.00000
  Zn2 Zn 0.17062 0.82938 0.50000 1.00000
  Zn3 Zn 0.66667 0.33333 0.50000 1.00000
  Zn4 Zn 0.65877 0.82938 0.50000 1.00000
  Zn5 Zn 0.34123 0.17062 0.50000 1.00000
  Zn6 Zn 0.33333 0.66667 0.50000 1.00000
  Zn7 Zn 0.82938 0.17062 0.50000 1.00000
  Zn8 Zn 0.82938 0.65877 0.50000 1.00000
  Rh1 Rh 0.00000 0.00000 0.50000 1.00000
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