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Ac12CdIn6

Alexandria ALEX

Alex-ID: agm003689321 · Space group: R-3 (#148)

Alexandria Database API

Basic Information

Formula
Ac12CdIn6
Alex-ID
agm003689321
Elements
3
Sites
19
Space group
R-3 (#148)
Crystal system
trigonal
Volume
768.65
ų
Cell a
9.7893
Å
Cell b
9.7893
Å
Cell c
9.7893
Å
α angle
107.58
°
β angle
107.58
°
γ angle
107.58
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ac12CdIn6
Ac
12.00 · 63.2%
Cd
1.00 · 5.3%
In
6.00 · 31.6%

Energy & Stability

Energy above hull
0.2199
eV/atom
Formation energy
-0.0886
eV/atom
Corrected total energy
-68.5264
eV
Raw total energy
-68.5264
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0001
eV
DOS at Fermi level
23.4398
Total magnetisation
-0.0019
μB

Additional Information

Prototype ID

AB6C12_39_spg148

Decomposition

Ac5In3 AcCd Ac

Computed at

2022-04-28 08:23:21.711443

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: agm003689321).

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 agm003689321
data_agm003689321
_cell_length_a     9.78932
_cell_length_b     9.78932
_cell_length_c     9.78932
_cell_angle_alpha  107.57688
_cell_angle_beta   107.57688
_cell_angle_gamma  107.57688
_cell_volume       768.64880
_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 0.90094 0.65253 0.54995 1.00000
  Ac2 Ac 0.54995 0.90094 0.65253 1.00000
  Ac3 Ac 0.65253 0.54995 0.90094 1.00000
  Ac4 Ac 0.09906 0.34747 0.45005 1.00000
  Ac5 Ac 0.45005 0.09906 0.34747 1.00000
  Ac6 Ac 0.34747 0.45005 0.09906 1.00000
  Ac7 Ac 0.02344 0.88844 0.31721 1.00000
  Ac8 Ac 0.11156 0.68279 0.97656 1.00000
  Ac9 Ac 0.68279 0.97656 0.11156 1.00000
  Ac10 Ac 0.97656 0.11156 0.68279 1.00000
  Ac11 Ac 0.88844 0.31721 0.02344 1.00000
  Ac12 Ac 0.31721 0.02344 0.88844 1.00000
  Cd1 Cd 0.00000 0.00000 0.00000 1.00000
  In1 In 0.66166 0.79795 0.35147 1.00000
  In2 In 0.64853 0.33834 0.20205 1.00000
  In3 In 0.20205 0.64853 0.33834 1.00000
  In4 In 0.33834 0.20205 0.64853 1.00000
  In5 In 0.35147 0.66166 0.79795 1.00000
  In6 In 0.79795 0.35147 0.66166 1.00000
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