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Ac(CdIn2)4

Alexandria ALEX

Alex-ID: agm003671920 · Space group: I4/mmm (#139)

Basic Information

Formula
Ac(CdIn2)4
Alex-ID
agm003671920
Elements
3
Sites
13
Space group
I4/mmm (#139)
Crystal system
tetragonal
Volume
348.12
ų
Cell a
5.9841
Å
Cell b
8.1931
Å
Cell c
8.1931
Å
α angle
82.34
°
β angle
68.58
°
γ angle
68.58
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ac(CdIn2)4
Ac
1.00 · 7.7%
Cd
4.00 · 30.8%
In
8.00 · 61.5%

Energy & Stability

Energy above hull
0.0816
eV/atom
Formation energy
-0.0528
eV/atom
Corrected total energy
-30.6461
eV
Raw total energy
-30.6461
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
7.6973
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB4C8_2_spg139

Decomposition

CdIn6 AcCd11 AcIn3

Computed at

2022-04-20 21:05:58.371083

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: agm003671920).

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 agm003671920
data_agm003671920
_cell_length_a     5.98414
_cell_length_b     8.19305
_cell_length_c     8.19305
_cell_angle_alpha  82.33573
_cell_angle_beta   68.58035
_cell_angle_gamma  68.58035
_cell_volume       348.11932
_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 0.00000 0.00000 0.00000 1.00000
  Cd1 Cd 0.00000 0.00000 0.50000 1.00000
  Cd2 Cd 0.50000 0.00000 0.50000 1.00000
  Cd3 Cd 0.00000 0.50000 0.00000 1.00000
  Cd4 Cd 0.50000 0.50000 0.00000 1.00000
  In1 In 0.00000 0.35452 0.64548 1.00000
  In2 In 1.00000 0.64548 0.35452 1.00000
  In3 In 0.35452 0.64548 0.64548 1.00000
  In4 In 0.64548 0.35452 0.35452 1.00000
  In5 In 0.50000 0.79123 0.20877 1.00000
  In6 In 0.50000 0.20877 0.79123 1.00000
  In7 In 0.29123 0.20877 0.20877 1.00000
  In8 In 0.70877 0.79123 0.79123 1.00000
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