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AcZn2Cu

Alexandria ALEX

Alex-ID: agm057984829 · Space group: R3m (#160)

Basic Information

Formula
AcZn2Cu
Alex-ID
agm057984829
Elements
3
Sites
4
Space group
R3m (#160)
Crystal system
trigonal
Volume
88.02
ų
Cell a
5.9289
Å
Cell b
5.9289
Å
Cell c
5.9289
Å
α angle
43.05
°
β angle
43.05
°
γ angle
43.05
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
AcZn2Cu
Ac
1.00 · 25.0%
Zn
2.00 · 50.0%
Cu
1.00 · 25.0%

Energy & Stability

Energy above hull
0.0325
eV/atom
Formation energy
-0.2144
eV/atom
Corrected total energy
-11.6823
eV
Raw total energy
-11.6823
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
3.3343
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2_2_spg119

Decomposition

Ac2ZnCu3 AcZn3Cu2 AcZn4

Computed at

2025-04-16 14:13:27

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: agm057984829).

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 agm057984829
data_agm057984829
_cell_length_a     5.92886
_cell_length_b     5.92886
_cell_length_c     5.92886
_cell_angle_alpha  43.04686
_cell_angle_beta   43.04686
_cell_angle_gamma  43.04686
_cell_volume       88.02449
_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 0.25534 0.25534 0.25534 1.00000
  Zn1 Zn 0.76787 0.76787 0.76787 1.00000
  Zn2 Zn 0.05589 0.05589 0.05589 1.00000
  Cu1 Cu 0.45270 0.45270 0.45270 1.00000
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