Navigation

HEAS Data Platform · Materials Science Database

SbAuI

Alexandria ALEX

Alex-ID: agm005690445 · Space group: Pnma (#62)

Basic Information

Formula
SbAuI
Alex-ID
agm005690445
Elements
3
Sites
12
Space group
Pnma (#62)
Crystal system
orthorhombic
Volume
435.44
ų
Cell a
4.0172
Å
Cell b
4.6057
Å
Cell c
23.5349
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
SbAuI
Sb
4.00 · 33.3%
Au
4.00 · 33.3%
I
4.00 · 33.3%

Energy & Stability

Energy above hull
0.1490
eV/atom
Formation energy
-0.0245
eV/atom
Corrected total energy
-36.0938
eV
Raw total energy
-36.0938
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0009
eV
DOS at Fermi level
4.3740
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC_464_spg59

Decomposition

SbAu Au SbI3

Computed at

2023-06-20 15:36:18.588824

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: agm005690445).

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 agm005690445
data_agm005690445
_cell_length_a     4.01718
_cell_length_b     4.60571
_cell_length_c     23.53487
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       435.44113
_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
  Sb1 Sb 0.75000 0.74462 0.17331 1.00000
  Sb2 Sb 0.25000 0.25538 0.82669 1.00000
  Sb3 Sb 0.25000 0.24462 0.32669 1.00000
  Sb4 Sb 0.75000 0.75538 0.67331 1.00000
  Au1 Au 0.25000 0.75458 0.76260 1.00000
  Au2 Au 0.75000 0.24542 0.23740 1.00000
  Au3 Au 0.75000 0.25458 0.73740 1.00000
  Au4 Au 0.25000 0.74542 0.26260 1.00000
  I1 I 0.25000 0.76460 0.57367 1.00000
  I2 I 0.75000 0.23540 0.42633 1.00000
  I3 I 0.75000 0.26460 0.92633 1.00000
  I4 I 0.25000 0.73540 0.07367 1.00000
Get direct link