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Ac6Cd5In

Alexandria ALEX

Alex-ID: agm067201260 · Space group: Immm (#71)

Basic Information

Formula
Ac6Cd5In
Alex-ID
agm067201260
Elements
3
Sites
12
Space group
Immm (#71)
Crystal system
orthorhombic
Volume
407.53
ų
Cell a
10.0063
Å
Cell b
10.0063
Å
Cell c
10.0063
Å
α angle
146.40
°
β angle
132.11
°
γ angle
59.76
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ac6Cd5In
Ac
6.00 · 50.0%
Cd
5.00 · 41.7%
In
1.00 · 8.3%

Energy & Stability

Energy above hull
0.0043
eV/atom
Formation energy
-0.3093
eV/atom
Corrected total energy
-35.7497
eV
Raw total energy
-35.7497
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0001
eV
DOS at Fermi level
15.2806
Total magnetisation
0.0023
μB

Additional Information

Prototype ID

AB5C6_305_spg2

Decomposition

AcCd AcIn

Computed at

2024-11-14 08:16:19.499918

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: agm067201260).

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 agm067201260
data_agm067201260
_cell_length_a     10.00635
_cell_length_b     10.00635
_cell_length_c     10.00635
_cell_angle_alpha  146.40453
_cell_angle_beta   132.11413
_cell_angle_gamma  59.76323
_cell_volume       407.53367
_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 0.58361 0.83350 0.75011 1.00000
  Ac2 Ac 0.08338 0.83350 0.24989 1.00000
  Ac3 Ac 0.75028 0.50000 0.25028 1.00000
  Ac4 Ac 0.24972 0.50000 0.74972 1.00000
  Ac5 Ac 0.91662 0.16650 0.75011 1.00000
  Ac6 Ac 0.41639 0.16650 0.24989 1.00000
  Cd1 Cd 0.16709 0.66709 0.50000 1.00000
  Cd2 Cd 0.33303 0.33303 0.00000 1.00000
  Cd3 Cd 0.50000 0.00000 0.50000 1.00000
  Cd4 Cd 0.66697 0.66697 0.00000 1.00000
  Cd5 Cd 0.83291 0.33291 0.50000 1.00000
  In1 In 0.00000 0.00000 0.00000 1.00000
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