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Ca6Au8I

Alexandria ALEX

Alex-ID: agm072859243 · Space group: P-1 (#2)

Basic Information

Formula
Ca6Au8I
Alex-ID
agm072859243
Elements
3
Sites
15
Space group
P-1 (#2)
Crystal system
triclinic
Volume
385.98
ų
Cell a
5.6714
Å
Cell b
7.4729
Å
Cell c
9.2843
Å
α angle
89.13
°
β angle
98.02
°
γ angle
97.86
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ca6Au8I
Ca
6.00 · 40.0%
Au
8.00 · 53.3%
I
1.00 · 6.7%

Energy & Stability

Energy above hull
0.0945
eV/atom
Formation energy
-0.7655
eV/atom
Corrected total energy
-51.2644
eV
Raw total energy
-51.2644
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
5.1505
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB6C8_184_spg2

Decomposition

Ca3Au5 CaAu CaI2

Computed at

2024-10-05 12:55:21.582003

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: agm072859243).

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 agm072859243
data_agm072859243
_cell_length_a     5.67137
_cell_length_b     7.47293
_cell_length_c     9.28429
_cell_angle_alpha  89.12561
_cell_angle_beta   98.01841
_cell_angle_gamma  97.85576
_cell_volume       385.97793
_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
  Ca1 Ca 0.81882 0.78921 0.41716 1.00000
  Ca2 Ca 0.61022 0.29199 0.31475 1.00000
  Ca3 Ca 0.10420 0.77877 0.07920 1.00000
  Ca4 Ca 0.18118 0.21079 0.58284 1.00000
  Ca5 Ca 0.38978 0.70801 0.68525 1.00000
  Ca6 Ca 0.89580 0.22123 0.92080 1.00000
  Au1 Au 0.63726 0.95467 0.12930 1.00000
  Au2 Au 0.36274 0.04533 0.87070 1.00000
  Au3 Au 0.06776 0.16832 0.24935 1.00000
  Au4 Au 0.81181 0.47404 0.63138 1.00000
  Au5 Au 0.66150 0.09577 0.61487 1.00000
  Au6 Au 0.93224 0.83168 0.75065 1.00000
  Au7 Au 0.18819 0.52596 0.36862 1.00000
  Au8 Au 0.33850 0.90423 0.38513 1.00000
  I1 I 0.50000 0.50000 0.00000 1.00000
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