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Ac6InO12

Alexandria ALEX

Alex-ID: agm006090971 · Space group: R-3 (#148)

Basic Information

Formula
Ac6InO12
Alex-ID
agm006090971
Elements
3
Sites
19
Space group
R-3 (#148)
Crystal system
trigonal
Volume
349.58
ų
Cell a
7.1497
Å
Cell b
7.1497
Å
Cell c
7.1497
Å
α angle
99.21
°
β angle
99.21
°
γ angle
99.21
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ac6InO12
Ac
6.00 · 31.6%
In
1.00 · 5.3%
O
12.00 · 63.2%

Energy & Stability

Energy above hull
0.1211
eV/atom
Formation energy
-3.2057
eV/atom
Corrected total energy
-147.8273
eV
Raw total energy
-139.3998
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0087
eV
DOS at Fermi level
18.1385
Total magnetisation
3.1649
μB

Additional Information

Prototype ID

AB6C12_2_spg148

Decomposition

AcInO3 Ac2O3 AcO2

Computed at

2023-08-26 04:04:43.333064

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: agm006090971).

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 agm006090971
data_agm006090971
_cell_length_a     7.14972
_cell_length_b     7.14972
_cell_length_c     7.14972
_cell_angle_alpha  99.21393
_cell_angle_beta   99.21393
_cell_angle_gamma  99.21393
_cell_volume       349.58124
_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 0.13852 0.29201 0.60259 1.00000
  Ac2 Ac 0.70799 0.39741 0.86148 1.00000
  Ac3 Ac 0.39741 0.86148 0.70799 1.00000
  Ac4 Ac 0.86148 0.70799 0.39741 1.00000
  Ac5 Ac 0.29201 0.60259 0.13852 1.00000
  Ac6 Ac 0.60259 0.13852 0.29201 1.00000
  In1 In 0.00000 0.00000 0.00000 1.00000
  O1 O 0.44498 0.17713 0.59347 1.00000
  O2 O 0.17713 0.59347 0.44498 1.00000
  O3 O 0.59347 0.44498 0.17713 1.00000
  O4 O 0.55502 0.82287 0.40653 1.00000
  O5 O 0.82287 0.40653 0.55502 1.00000
  O6 O 0.40653 0.55502 0.82287 1.00000
  O7 O 0.05429 0.93941 0.69817 1.00000
  O8 O 0.30183 0.94571 0.06059 1.00000
  O9 O 0.06059 0.30183 0.94571 1.00000
  O10 O 0.94571 0.06059 0.30183 1.00000
  O11 O 0.69817 0.05429 0.93941 1.00000
  O12 O 0.93941 0.69817 0.05429 1.00000
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