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Ac8InSb6

Alexandria ALEX

Alex-ID: agm073000418 · Space group: R-3 (#148)

Basic Information

Formula
Ac8InSb6
Alex-ID
agm073000418
Elements
3
Sites
15
Space group
R-3 (#148)
Crystal system
trigonal
Volume
588.97
ų
Cell a
8.8913
Å
Cell b
8.8913
Å
Cell c
8.8913
Å
α angle
68.79
°
β angle
68.79
°
γ angle
68.79
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ac8InSb6
Ac
8.00 · 53.3%
In
1.00 · 6.7%
Sb
6.00 · 40.0%

Energy & Stability

Energy above hull
0.1560
eV/atom
Formation energy
-0.8773
eV/atom
Corrected total energy
-73.5312
eV
Raw total energy
-73.5312
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
16.6281
Total magnetisation
1.4071
μB

Additional Information

Prototype ID

AB6C8_38_spg148

Decomposition

Ac5In3 Ac AcSb

Computed at

2024-10-06 13:40:55.693501

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: agm073000418).

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 agm073000418
data_agm073000418
_cell_length_a     8.89133
_cell_length_b     8.89133
_cell_length_c     8.89133
_cell_angle_alpha  68.79135
_cell_angle_beta   68.79135
_cell_angle_gamma  68.79135
_cell_volume       588.96676
_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
  Ac1 Ac 0.33209 0.33209 0.33209 1.00000
  Ac2 Ac 0.66791 0.66791 0.66791 1.00000
  Ac3 Ac 0.81588 0.10133 0.35940 1.00000
  Ac4 Ac 0.35940 0.81588 0.10133 1.00000
  Ac5 Ac 0.10133 0.35940 0.81588 1.00000
  Ac6 Ac 0.18412 0.89867 0.64060 1.00000
  Ac7 Ac 0.64060 0.18412 0.89867 1.00000
  Ac8 Ac 0.89867 0.64060 0.18412 1.00000
  In1 In 0.00000 0.00000 0.00000 1.00000
  Sb1 Sb 0.06716 0.70099 0.45502 1.00000
  Sb2 Sb 0.45502 0.06716 0.70099 1.00000
  Sb3 Sb 0.70099 0.45502 0.06716 1.00000
  Sb4 Sb 0.93284 0.29901 0.54498 1.00000
  Sb5 Sb 0.54498 0.93284 0.29901 1.00000
  Sb6 Sb 0.29901 0.54498 0.93284 1.00000
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