Navigation

HEAS Data Platform · Materials Science Database

Sr3Sb3Au8

Alexandria ALEX

Alex-ID: agm005688154 · Space group: C2/m (#12)

Basic Information

Formula
Sr3Sb3Au8
Alex-ID
agm005688154
Elements
3
Sites
14
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
338.99
ų
Cell a
4.7733
Å
Cell b
9.1485
Å
Cell c
8.9243
Å
α angle
66.46
°
β angle
74.49
°
γ angle
74.88
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sr3Sb3Au8
Sr
3.00 · 21.4%
Sb
3.00 · 21.4%
Au
8.00 · 57.1%

Energy & Stability

Energy above hull
0.0267
eV/atom
Formation energy
-0.5517
eV/atom
Corrected total energy
-51.3781
eV
Raw total energy
-51.3781
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
3.4435
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A3B3C8_0_spg71

Decomposition

SrAu5 Sb2Au SrSbAu

Computed at

2023-06-29 11:23:48.163559

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: agm005688154).

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 agm005688154
data_agm005688154
_cell_length_a     4.77327
_cell_length_b     9.14848
_cell_length_c     8.92429
_cell_angle_alpha  66.46316
_cell_angle_beta   74.48854
_cell_angle_gamma  74.87785
_cell_volume       338.99455
_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 0.30287 0.71701 0.67725 1.00000
  Sr2 Sr 0.69713 0.28299 0.32275 1.00000
  Sr3 Sr 0.00000 0.00000 0.00000 1.00000
  Sb1 Sb 0.00000 0.50000 0.50000 1.00000
  Sb2 Sb 0.66674 0.69458 0.97193 1.00000
  Sb3 Sb 0.33326 0.30542 0.02807 1.00000
  Au1 Au 0.13050 0.14354 0.59547 1.00000
  Au2 Au 0.86950 0.85646 0.40453 1.00000
  Au3 Au 0.85992 0.42371 0.85646 1.00000
  Au4 Au 0.14008 0.57629 0.14354 1.00000
  Au5 Au 0.50111 0.69544 0.30235 1.00000
  Au6 Au 0.49889 0.30456 0.69765 1.00000
  Au7 Au 0.34127 0.02369 0.29378 1.00000
  Au8 Au 0.65873 0.97631 0.70622 1.00000
Get direct link