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LiAuI2

Alexandria ALEX

Alex-ID: agm003631990 · Space group: R-3m (#166)

Basic Information

Formula
LiAuI2
Alex-ID
agm003631990
Elements
3
Sites
12
Space group
R-3m (#166)
Crystal system
trigonal
Volume
430.16
ų
Cell a
4.4911
Å
Cell b
4.4911
Å
Cell c
24.6263
Å
α angle
90.00
°
β angle
90.00
°
γ angle
60.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
LiAuI2
Li
3.00 · 25.0%
Au
3.00 · 25.0%
I
6.00 · 50.0%

Energy & Stability

Energy above hull
0.0590
eV/atom
Formation energy
-0.5834
eV/atom
Corrected total energy
-31.8755
eV
Raw total energy
-31.8755
eV

Electronic Structure

Indirect band gap
2.3044
eV
Direct band gap
2.3815
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2_7614_spg166

Decomposition

AuI LiI

Computed at

2022-05-04 04:51:35.060753

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: agm003631990).

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 agm003631990
data_agm003631990
_cell_length_a     4.49106
_cell_length_b     4.49110
_cell_length_c     24.62633
_cell_angle_alpha  90.00000
_cell_angle_beta   89.99745
_cell_angle_gamma  59.99966
_cell_volume       430.16038
_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
  Li1 Li 0.32845 0.00000 0.16667 1.00000
  Li2 Li 0.67155 0.32845 0.83333 1.00000
  Li3 Li 0.00000 0.67155 0.50000 1.00000
  Au1 Au 0.00000 0.66466 0.00000 1.00000
  Au2 Au 0.66466 0.33534 0.33333 1.00000
  Au3 Au 0.33534 1.00000 0.66667 1.00000
  I1 I 0.00411 0.66239 0.89509 1.00000
  I2 I 0.33350 0.00409 0.56175 1.00000
  I3 I 0.66237 0.33350 0.22842 1.00000
  I4 I 0.66650 0.33759 0.43825 1.00000
  I5 I 0.99589 0.66650 0.10491 1.00000
  I6 I 0.33763 0.99587 0.77158 1.00000
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