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Ac3Cd2In9

Alexandria ALEX

Alex-ID: agm005602287 · Space group: Immm (#71)

Basic Information

Formula
Ac3Cd2In9
Alex-ID
agm005602287
Elements
3
Sites
14
Space group
Immm (#71)
Crystal system
orthorhombic
Volume
399.31
ų
Cell a
4.8498
Å
Cell b
9.5132
Å
Cell c
9.5132
Å
α angle
73.69
°
β angle
75.23
°
γ angle
75.23
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ac3Cd2In9
Ac
3.00 · 21.4%
Cd
2.00 · 14.3%
In
9.00 · 64.3%

Energy & Stability

Energy above hull
0.0222
eV/atom
Formation energy
-0.3247
eV/atom
Corrected total energy
-43.6446
eV
Raw total energy
-43.6446
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0280
eV
DOS at Fermi level
4.5437
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B3C9_15_spg71

Decomposition

CdIn6 AcCd11 AcIn3

Computed at

2023-06-13 23:26:42.919377

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: agm005602287).

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 agm005602287
data_agm005602287
_cell_length_a     4.84978
_cell_length_b     9.51324
_cell_length_c     9.51324
_cell_angle_alpha  73.68827
_cell_angle_beta   75.23255
_cell_angle_gamma  75.23255
_cell_volume       399.30741
_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
  Ac2 Ac 0.68213 0.31787 0.31787 1.00000
  Ac3 Ac 0.31787 0.68213 0.68213 1.00000
  Cd1 Cd 0.50000 0.29161 0.70839 1.00000
  Cd2 Cd 0.50000 0.70839 0.29161 1.00000
  In1 In 0.00000 0.50000 0.50000 1.00000
  In2 In 0.66136 0.96579 0.71149 1.00000
  In3 In 0.33864 0.03421 0.28851 1.00000
  In4 In 0.66136 0.71149 0.96579 1.00000
  In5 In 0.33864 0.28851 0.03421 1.00000
  In6 In 0.85880 0.86475 0.41765 1.00000
  In7 In 0.14120 0.13525 0.58235 1.00000
  In8 In 0.85880 0.41765 0.86475 1.00000
  In9 In 0.14120 0.58235 0.13525 1.00000
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