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Ac5(CdIn)2

Alexandria ALEX

Alex-ID: agm003313680 · Space group: Cmce (#64)

Alexandria Database API

Basic Information

Formula
Ac5(CdIn)2
Alex-ID
agm003313680
Elements
3
Sites
18
Space group
Cmce (#64)
Crystal system
orthorhombic
Volume
670.96
ų
Cell a
8.5468
Å
Cell b
8.7180
Å
Cell c
10.0044
Å
α angle
115.83
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ac5(CdIn)2
Ac
10.00 · 55.6%
Cd
4.00 · 22.2%
In
4.00 · 22.2%

Energy & Stability

Energy above hull
0.0773
eV/atom
Formation energy
-0.2460
eV/atom
Corrected total energy
-60.2856
eV
Raw total energy
-60.2856
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
21.8528
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B2C5_59_spg64

Decomposition

Ac5In3 AcCd AcIn

Computed at

2022-01-19 10:59:44.755333

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: agm003313680).

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 agm003313680
data_agm003313680
_cell_length_a     8.54682
_cell_length_b     8.71797
_cell_length_c     10.00439
_cell_angle_alpha  115.83029
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       670.95929
_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 0.50000 0.50000 0.00000 1.00000
  Ac3 Ac 0.82648 0.82363 0.28265 1.00000
  Ac4 Ac 0.17352 0.45902 0.28265 1.00000
  Ac5 Ac 0.32648 0.95902 0.28265 1.00000
  Ac6 Ac 0.67352 0.32363 0.28265 1.00000
  Ac7 Ac 0.17352 0.17637 0.71735 1.00000
  Ac8 Ac 0.82648 0.54098 0.71735 1.00000
  Ac9 Ac 0.67352 0.04098 0.71735 1.00000
  Ac10 Ac 0.32648 0.67637 0.71735 1.00000
  Cd1 Cd 0.62023 0.87968 1.00000 1.00000
  Cd2 Cd 0.37977 0.12032 0.00000 1.00000
  Cd3 Cd 0.12023 0.62032 0.00000 1.00000
  Cd4 Cd 0.87977 0.37968 1.00000 1.00000
  In1 In 0.00000 0.21224 0.42449 1.00000
  In2 In 0.50000 0.71224 0.42449 1.00000
  In3 In 0.00000 0.78776 0.57551 1.00000
  In4 In 0.50000 0.28776 0.57551 1.00000
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