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La7AuI12

Alexandria ALEX

Alex-ID: agm005777975 · Space group: R-3 (#148)

Basic Information

Formula
La7AuI12
Alex-ID
agm005777975
Elements
3
Sites
20
Space group
R-3 (#148)
Crystal system
trigonal
Volume
852.81
ų
Cell a
10.8558
Å
Cell b
10.1884
Å
Cell c
10.1884
Å
α angle
108.11
°
β angle
110.80
°
γ angle
110.80
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
La7AuI12
La
7.00 · 35.0%
Au
1.00 · 5.0%
I
12.00 · 60.0%

Energy & Stability

Energy above hull
0.0168
eV/atom
Formation energy
-1.3418
eV/atom
Corrected total energy
-83.2068
eV
Raw total energy
-83.2068
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0060
eV
DOS at Fermi level
10.4065
Total magnetisation
0.3327
μB

Additional Information

Prototype ID

AB7C12_30_spg148

Decomposition

LaI2 LaAu

Computed at

2023-07-15 20:57:10.576160

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: agm005777975).

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 agm005777975
data_agm005777975
_cell_length_a     10.85585
_cell_length_b     10.18845
_cell_length_c     10.18845
_cell_angle_alpha  108.10643
_cell_angle_beta   110.80377
_cell_angle_gamma  110.80377
_cell_volume       852.80529
_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
  La1 La 0.11734 0.79110 0.07377 1.00000
  La2 La 0.95643 0.07377 0.28267 1.00000
  La3 La 0.67376 0.71733 0.79110 1.00000
  La4 La 0.50000 0.00000 0.00000 1.00000
  La5 La 0.32624 0.28267 0.20890 1.00000
  La6 La 0.04357 0.92623 0.71733 1.00000
  La7 La 0.88266 0.20890 0.92623 1.00000
  Au1 Au 0.00000 0.00000 0.00000 1.00000
  I1 I 0.22537 0.53735 0.15023 1.00000
  I2 I 0.92486 0.15023 0.61288 1.00000
  I3 I 0.60208 0.75974 0.08448 1.00000
  I4 I 0.48240 0.08448 0.32473 1.00000
  I5 I 0.31198 0.38712 0.53735 1.00000
  I6 I 0.15766 0.67527 0.75974 1.00000
  I7 I 0.84234 0.32473 0.24026 1.00000
  I8 I 0.68802 0.61288 0.46265 1.00000
  I9 I 0.51760 0.91552 0.67527 1.00000
  I10 I 0.39792 0.24026 0.91552 1.00000
  I11 I 0.07514 0.84977 0.38712 1.00000
  I12 I 0.77463 0.46265 0.84977 1.00000
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