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Sr3Hf5Sb8

Alexandria ALEX

Alex-ID: agm009124127 · Space group: R-3m (#166)

Basic Information

Formula
Sr3Hf5Sb8
Alex-ID
agm009124127
Elements
3
Sites
16
Space group
R-3m (#166)
Crystal system
trigonal
Volume
453.98
ų
Cell a
8.7384
Å
Cell b
8.7384
Å
Cell c
8.7384
Å
α angle
58.35
°
β angle
58.35
°
γ angle
58.35
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sr3Hf5Sb8
Sr
3.00 · 18.8%
Hf
5.00 · 31.3%
Sb
8.00 · 50.0%

Energy & Stability

Energy above hull
0.1029
eV/atom
Formation energy
-0.6016
eV/atom
Corrected total energy
-97.4398
eV
Raw total energy
-97.4398
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
3.1112
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A3B5C8_3_spg166

Decomposition

HfSb SrSb

Computed at

2024-05-15 17:27:58.574194

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: agm009124127).

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 agm009124127
data_agm009124127
_cell_length_a     8.73841
_cell_length_b     8.73841
_cell_length_c     8.73841
_cell_angle_alpha  58.34778
_cell_angle_beta   58.34778
_cell_angle_gamma  58.34778
_cell_volume       453.97881
_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 0.50000 0.00000 1.00000
  Sr2 Sr 0.00000 0.00000 0.50000 1.00000
  Sr3 Sr 0.50000 0.00000 0.00000 1.00000
  Hf1 Hf 0.00000 0.50000 0.50000 1.00000
  Hf2 Hf 0.50000 0.50000 0.00000 1.00000
  Hf3 Hf 0.00000 0.00000 0.00000 1.00000
  Hf4 Hf 0.50000 0.00000 0.50000 1.00000
  Hf5 Hf 0.50000 0.50000 0.50000 1.00000
  Sb1 Sb 0.24996 0.24996 0.72853 1.00000
  Sb2 Sb 0.72853 0.24996 0.24996 1.00000
  Sb3 Sb 0.24996 0.72853 0.24996 1.00000
  Sb4 Sb 0.73828 0.73828 0.73828 1.00000
  Sb5 Sb 0.75004 0.75004 0.27147 1.00000
  Sb6 Sb 0.27147 0.75004 0.75004 1.00000
  Sb7 Sb 0.75004 0.27147 0.75004 1.00000
  Sb8 Sb 0.26172 0.26172 0.26172 1.00000
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