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Ac3Zn2Cu

Alexandria ALEX

Alex-ID: agm034160718 · Space group: P-3m1 (#164)

Basic Information

Formula
Ac3Zn2Cu
Alex-ID
agm034160718
Elements
3
Sites
12
Space group
P-3m1 (#164)
Crystal system
trigonal
Volume
350.36
ų
Cell a
5.4814
Å
Cell b
5.4814
Å
Cell c
13.4648
Å
α angle
90.00
°
β angle
90.00
°
γ angle
120.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ac3Zn2Cu
Ac
6.00 · 50.0%
Zn
4.00 · 33.3%
Cu
2.00 · 16.7%

Energy & Stability

Energy above hull
0.0260
eV/atom
Formation energy
-0.1778
eV/atom
Corrected total energy
-40.2172
eV
Raw total energy
-40.2172
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
11.0615
Total magnetisation
0.0005
μB

Additional Information

Prototype ID

AB2C3_391_spg164

Decomposition

Ac4Zn AcZn AcCu2

Computed at

2025-04-13 20:25:55

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: agm034160718).

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 agm034160718
data_agm034160718
_cell_length_a     5.48137
_cell_length_b     5.48137
_cell_length_c     13.46478
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  120.00000
_cell_volume       350.35516
_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 0.33333 0.66667 0.41628 1.00000
  Ac2 Ac 0.66667 0.33333 0.08742 1.00000
  Ac3 Ac 0.00000 0.00000 0.74675 1.00000
  Ac4 Ac 0.00000 0.00000 0.25325 1.00000
  Ac5 Ac 0.33333 0.66667 0.91258 1.00000
  Ac6 Ac 0.66667 0.33333 0.58372 1.00000
  Zn1 Zn 0.00000 0.00000 0.50000 1.00000
  Zn2 Zn 0.33333 0.66667 0.16309 1.00000
  Zn3 Zn 0.66667 0.33333 0.83691 1.00000
  Zn4 Zn 0.00000 0.00000 0.00000 1.00000
  Cu1 Cu 0.33333 0.66667 0.66448 1.00000
  Cu2 Cu 0.66667 0.33333 0.33552 1.00000
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