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Ac3Zn5Cu6

Alexandria ALEX

Alex-ID: agm005716004 · Space group: Immm (#71)

Basic Information

Formula
Ac3Zn5Cu6
Alex-ID
agm005716004
Elements
3
Sites
14
Space group
Immm (#71)
Crystal system
orthorhombic
Volume
274.45
ų
Cell a
4.3655
Å
Cell b
8.4050
Å
Cell c
8.4050
Å
α angle
69.74
°
β angle
74.95
°
γ angle
74.95
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ac3Zn5Cu6
Ac
3.00 · 21.4%
Zn
5.00 · 35.7%
Cu
6.00 · 42.9%

Energy & Stability

Energy above hull
0.0380
eV/atom
Formation energy
-0.1702
eV/atom
Corrected total energy
-46.0595
eV
Raw total energy
-46.0595
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
9.1309
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A3B5C6_4_spg71

Decomposition

AcZn3Cu2 AcCu2

Computed at

2023-06-30 08:16:03.578072

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: agm005716004).

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 agm005716004
data_agm005716004
_cell_length_a     4.36555
_cell_length_b     8.40497
_cell_length_c     8.40497
_cell_angle_alpha  69.74311
_cell_angle_beta   74.94772
_cell_angle_gamma  74.94771
_cell_volume       274.44598
_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 0.69169 0.30831 0.30831 1.00000
  Ac3 Ac 0.30831 0.69169 0.69169 1.00000
  Zn1 Zn 0.66983 0.67084 0.98949 1.00000
  Zn2 Zn 0.33017 0.32916 0.01051 1.00000
  Zn3 Zn 0.66983 0.98949 0.67084 1.00000
  Zn4 Zn 0.33017 0.01051 0.32916 1.00000
  Zn5 Zn 0.00000 0.50000 0.50000 1.00000
  Cu1 Cu 0.50000 0.70692 0.29308 1.00000
  Cu2 Cu 0.50000 0.29308 0.70692 1.00000
  Cu3 Cu 0.88762 0.39484 0.82993 1.00000
  Cu4 Cu 0.11238 0.60516 0.17007 1.00000
  Cu5 Cu 0.88762 0.82993 0.39484 1.00000
  Cu6 Cu 0.11238 0.17007 0.60516 1.00000
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