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Sc(AuI3)2

Alexandria ALEX

Alex-ID: agm003500567 · Space group: C2/c (#15)

Basic Information

Formula
Sc(AuI3)2
Alex-ID
agm003500567
Elements
3
Sites
18
Space group
C2/c (#15)
Crystal system
monoclinic
Volume
815.10
ų
Cell a
8.3916
Å
Cell b
10.0507
Å
Cell c
10.0507
Å
α angle
88.55
°
β angle
78.71
°
γ angle
78.71
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sc(AuI3)2
Sc
2.00 · 11.1%
Au
4.00 · 22.2%
I
12.00 · 66.7%

Energy & Stability

Energy above hull
0.1112
eV/atom
Formation energy
-0.4736
eV/atom
Corrected total energy
-52.8984
eV
Raw total energy
-52.8984
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
4.0594
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C6_559_spg15

Decomposition

AuI3 AuI ScI3

Computed at

2022-03-10 20:12:14.418223

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: agm003500567).

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 agm003500567
data_agm003500567
_cell_length_a     8.39161
_cell_length_b     10.05066
_cell_length_c     10.05066
_cell_angle_alpha  88.55477
_cell_angle_beta   78.70698
_cell_angle_gamma  78.70698
_cell_volume       815.10160
_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
  Sc1 Sc 0.25000 0.07886 0.92114 1.00000
  Sc2 Sc 0.75000 0.92114 0.07886 1.00000
  Au1 Au 0.26643 0.70493 0.74875 1.00000
  Au2 Au 0.23357 0.25125 0.29507 1.00000
  Au3 Au 0.73357 0.29507 0.25125 1.00000
  Au4 Au 0.76643 0.74875 0.70493 1.00000
  I1 I 0.55721 0.62145 0.59303 1.00000
  I2 I 0.94279 0.40697 0.37855 1.00000
  I3 I 0.44279 0.37855 0.40697 1.00000
  I4 I 0.05721 0.59303 0.62145 1.00000
  I5 I 0.79948 0.94291 0.33562 1.00000
  I6 I 0.70052 0.66438 0.05709 1.00000
  I7 I 0.20052 0.05709 0.66438 1.00000
  I8 I 0.29948 0.33562 0.94291 1.00000
  I9 I 0.12570 0.81056 0.99617 1.00000
  I10 I 0.37430 0.00383 0.18944 1.00000
  I11 I 0.87430 0.18944 0.00383 1.00000
  I12 I 0.62570 0.99617 0.81056 1.00000
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