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Ac6Zn2Cd

Alexandria ALEX

Alex-ID: agm005698453 · Space group: Immm (#71)

Basic Information

Formula
Ac6Zn2Cd
Alex-ID
agm005698453
Elements
3
Sites
18
Space group
Immm (#71)
Crystal system
orthorhombic
Volume
656.38
ų
Cell a
9.4902
Å
Cell b
9.4902
Å
Cell c
9.4902
Å
α angle
106.24
°
β angle
110.70
°
γ angle
111.52
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ac6Zn2Cd
Ac
12.00 · 66.7%
Zn
4.00 · 22.2%
Cd
2.00 · 11.1%

Energy & Stability

Energy above hull
0.0370
eV/atom
Formation energy
-0.1369
eV/atom
Corrected total energy
-58.7253
eV
Raw total energy
-58.7253
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0179
eV
DOS at Fermi level
22.7263
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C6_1783_spg71

Decomposition

Ac4Zn AcZn AcCd

Computed at

2023-07-10 16:38:18.057824

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: agm005698453).

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 agm005698453
data_agm005698453
_cell_length_a     9.49023
_cell_length_b     9.49023
_cell_length_c     9.49023
_cell_angle_alpha  106.23680
_cell_angle_beta   110.70184
_cell_angle_gamma  111.52377
_cell_volume       656.37659
_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 0.54811 0.72767 0.82044 1.00000
  Ac2 Ac 0.45189 0.27233 0.17956 1.00000
  Ac3 Ac 0.09277 0.27233 0.82044 1.00000
  Ac4 Ac 0.90723 0.72767 0.17956 1.00000
  Ac5 Ac 0.80537 0.75517 0.56054 1.00000
  Ac6 Ac 0.19463 0.24483 0.43946 1.00000
  Ac7 Ac 0.19463 0.75517 0.94980 1.00000
  Ac8 Ac 0.80537 0.24483 0.05020 1.00000
  Ac9 Ac 0.70177 0.37783 0.67605 1.00000
  Ac10 Ac 0.29823 0.62217 0.32395 1.00000
  Ac11 Ac 0.29823 0.97428 0.67605 1.00000
  Ac12 Ac 0.70177 0.02572 0.32395 1.00000
  Zn1 Zn 0.50000 0.38467 0.88467 1.00000
  Zn2 Zn 0.50000 0.61533 0.11533 1.00000
  Zn3 Zn 0.64782 1.00000 0.64782 1.00000
  Zn4 Zn 0.35218 0.00000 0.35218 1.00000
  Cd1 Cd 0.00000 0.50000 0.50000 1.00000
  Cd2 Cd 0.00000 0.00000 0.00000 1.00000
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