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Ac12CeIn6

Alexandria ALEX

Alex-ID: agm003693229 · Space group: R-3 (#148)

Basic Information

Formula
Ac12CeIn6
Alex-ID
agm003693229
Elements
3
Sites
19
Space group
R-3 (#148)
Crystal system
trigonal
Volume
714.38
ų
Cell a
8.9438
Å
Cell b
8.9438
Å
Cell c
8.9438
Å
α angle
88.19
°
β angle
88.19
°
γ angle
88.19
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ac12CeIn6
Ac
12.00 · 63.2%
Ce
1.00 · 5.3%
In
6.00 · 31.6%

Energy & Stability

Energy above hull
0.1353
eV/atom
Formation energy
-0.1426
eV/atom
Corrected total energy
-74.5615
eV
Raw total energy
-74.5614
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0025
eV
DOS at Fermi level
25.8404
Total magnetisation
0.8916
μB

Additional Information

Prototype ID

AB6C12_24_spg148

Decomposition

Ac5In3 Ac Ce

Computed at

2022-04-13 00:57:47.158297

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: agm003693229).

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 agm003693229
data_agm003693229
_cell_length_a     8.94379
_cell_length_b     8.94379
_cell_length_c     8.94379
_cell_angle_alpha  88.19446
_cell_angle_beta   88.19446
_cell_angle_gamma  88.19446
_cell_volume       714.38138
_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 0.80764 0.53415 0.43794 1.00000
  Ac2 Ac 0.43794 0.80764 0.53415 1.00000
  Ac3 Ac 0.53415 0.43794 0.80764 1.00000
  Ac4 Ac 0.19236 0.46585 0.56206 1.00000
  Ac5 Ac 0.56206 0.19236 0.46585 1.00000
  Ac6 Ac 0.46585 0.56206 0.19236 1.00000
  Ac7 Ac 0.02139 0.15334 0.37017 1.00000
  Ac8 Ac 0.84666 0.62982 0.97861 1.00000
  Ac9 Ac 0.62982 0.97861 0.84666 1.00000
  Ac10 Ac 0.97861 0.84666 0.62982 1.00000
  Ac11 Ac 0.15334 0.37017 0.02139 1.00000
  Ac12 Ac 0.37017 0.02139 0.15334 1.00000
  Ce1 Ce 0.00000 0.00000 0.00000 1.00000
  In1 In 0.72995 0.88934 0.25638 1.00000
  In2 In 0.74362 0.27005 0.11066 1.00000
  In3 In 0.11066 0.74362 0.27005 1.00000
  In4 In 0.27005 0.11066 0.74362 1.00000
  In5 In 0.25638 0.72995 0.88934 1.00000
  In6 In 0.88934 0.25638 0.72995 1.00000
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