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Ac2CdIn12

Alexandria ALEX

Alex-ID: agm005778822 · Space group: P4/nbm (#125)

Alexandria Database API

Basic Information

Formula
Ac2CdIn12
Alex-ID
agm005778822
Elements
3
Sites
30
Space group
P4/nbm (#125)
Crystal system
tetragonal
Volume
868.55
ų
Cell a
7.0669
Å
Cell b
7.0669
Å
Cell c
17.3915
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ac2CdIn12
Ac
4.00 · 13.3%
Cd
2.00 · 6.7%
In
24.00 · 80.0%

Energy & Stability

Energy above hull
0.0648
eV/atom
Formation energy
-0.1514
eV/atom
Corrected total energy
-89.2933
eV
Raw total energy
-89.2933
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0262
eV
DOS at Fermi level
7.7354
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C12_6_spg125

Decomposition

CdIn6 AcIn3

Computed at

2023-07-16 16:56:00.163500

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: agm005778822).

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 agm005778822
data_agm005778822
_cell_length_a     7.06688
_cell_length_b     7.06688
_cell_length_c     17.39153
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       868.54764
_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 0.50000 0.00000 0.24732 1.00000
  Ac2 Ac 0.00000 0.50000 0.24732 1.00000
  Ac3 Ac 0.00000 0.50000 0.75268 1.00000
  Ac4 Ac 0.50000 0.00000 0.75268 1.00000
  Cd1 Cd 0.50000 0.00000 0.00000 1.00000
  Cd2 Cd 0.00000 0.50000 0.00000 1.00000
  In1 In 0.50000 0.50000 0.81463 1.00000
  In2 In 0.00000 0.00000 0.81463 1.00000
  In3 In 0.75069 0.74931 0.90834 1.00000
  In4 In 0.25069 0.75069 0.90834 1.00000
  In5 In 0.00000 0.00000 0.34619 1.00000
  In6 In 0.24931 0.74931 0.09166 1.00000
  In7 In 0.83481 0.33481 0.57003 1.00000
  In8 In 0.50000 0.50000 0.34619 1.00000
  In9 In 0.24931 0.25069 0.90834 1.00000
  In10 In 0.74931 0.75069 0.09166 1.00000
  In11 In 0.33481 0.16519 0.57003 1.00000
  In12 In 0.66519 0.16519 0.42997 1.00000
  In13 In 0.00000 0.00000 0.65381 1.00000
  In14 In 0.16519 0.33481 0.42997 1.00000
  In15 In 0.25069 0.24931 0.09166 1.00000
  In16 In 0.83481 0.66519 0.42997 1.00000
  In17 In 0.66519 0.83481 0.57003 1.00000
  In18 In 0.00000 0.00000 0.18537 1.00000
  In19 In 0.16519 0.66519 0.57003 1.00000
  In20 In 0.50000 0.50000 0.65381 1.00000
  In21 In 0.74931 0.24931 0.90834 1.00000
  In22 In 0.50000 0.50000 0.18537 1.00000
  In23 In 0.33481 0.83481 0.42997 1.00000
  In24 In 0.75069 0.25069 0.09166 1.00000
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