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Ac3Cd7In4

Alexandria ALEX

Alex-ID: agm005698122 · Space group: C2/m (#12)

Alexandria Database API

Basic Information

Formula
Ac3Cd7In4
Alex-ID
agm005698122
Elements
3
Sites
14
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
384.04
ų
Cell a
4.9799
Å
Cell b
9.3385
Å
Cell c
9.3441
Å
α angle
69.07
°
β angle
74.55
°
γ angle
74.54
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ac3Cd7In4
Ac
3.00 · 21.4%
Cd
7.00 · 50.0%
In
4.00 · 28.6%

Energy & Stability

Energy above hull
0.0000
eV/atom
Formation energy
-0.3298
eV/atom
Corrected total energy
-34.4857
eV
Raw total energy
-34.4857
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
4.4968
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A3B4C7_31_spg12

Decomposition

Ac3Cd7In4

Computed at

2023-06-29 16:22:05.117739

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: agm005698122).

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 agm005698122
data_agm005698122
_cell_length_a     4.97985
_cell_length_b     9.33846
_cell_length_c     9.34407
_cell_angle_alpha  69.07287
_cell_angle_beta   74.54561
_cell_angle_gamma  74.53609
_cell_volume       384.03877
_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 0.29676 0.20447 0.20202 1.00000
  Ac2 Ac 0.70324 0.79553 0.79798 1.00000
  Ac3 Ac 0.00000 0.50000 0.50000 1.00000
  Cd1 Cd 0.34655 0.79139 0.51551 1.00000
  Cd2 Cd 0.49917 0.18239 0.81927 1.00000
  Cd3 Cd 0.85556 0.36345 0.92543 1.00000
  Cd4 Cd 0.65345 0.20861 0.48449 1.00000
  Cd5 Cd 0.14444 0.63655 0.07457 1.00000
  Cd6 Cd 0.00000 0.00000 0.00000 1.00000
  Cd7 Cd 0.50083 0.81761 0.18073 1.00000
  In1 In 0.65440 0.47904 0.21217 1.00000
  In2 In 0.34560 0.52096 0.78783 1.00000
  In3 In 0.85474 0.92772 0.36280 1.00000
  In4 In 0.14526 0.07228 0.63720 1.00000
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