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Ac2Cd6In

Alexandria ALEX

Alex-ID: agm005665170 · Space group: P-3m1 (#164)

Basic Information

Formula
Ac2Cd6In
Alex-ID
agm005665170
Elements
3
Sites
9
Space group
P-3m1 (#164)
Crystal system
trigonal
Volume
246.14
ų
Cell a
6.4727
Å
Cell b
6.6248
Å
Cell c
6.6273
Å
α angle
119.99
°
β angle
89.99
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ac2Cd6In
Ac
2.00 · 22.2%
Cd
6.00 · 66.7%
In
1.00 · 11.1%

Energy & Stability

Energy above hull
0.0322
eV/atom
Formation energy
-0.2775
eV/atom
Corrected total energy
-19.0258
eV
Raw total energy
-19.0258
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
6.6921
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C6_687_spg164

Decomposition

Ac3Cd11 AcCd2In AcCd11

Computed at

2023-07-12 08:30:37.325351

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: agm005665170).

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 agm005665170
data_agm005665170
_cell_length_a     6.47266
_cell_length_b     6.62478
_cell_length_c     6.62729
_cell_angle_alpha  119.98745
_cell_angle_beta   89.98538
_cell_angle_gamma  90.00000
_cell_volume       246.13632
_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 0.84368 0.66655 0.33309 1.00000
  Ac2 Ac 0.15632 0.33345 0.66691 1.00000
  Cd1 Cd 0.33746 0.35945 0.17982 1.00000
  Cd2 Cd 0.33731 0.81996 0.63993 1.00000
  Cd3 Cd 0.33746 0.82037 0.17982 1.00000
  Cd4 Cd 0.66254 0.64055 0.82018 1.00000
  Cd5 Cd 0.66269 0.18004 0.36007 1.00000
  Cd6 Cd 0.66254 0.17963 0.82018 1.00000
  In1 In 0.00000 0.00000 0.00000 1.00000
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