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Ac8Zn2Cu

Alexandria ALEX

Alex-ID: agm003529366 · Space group: C2/m (#12)

Basic Information

Formula
Ac8Zn2Cu
Alex-ID
agm003529366
Elements
3
Sites
11
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
396.56
ų
Cell a
5.5480
Å
Cell b
7.4317
Å
Cell c
10.2499
Å
α angle
102.42
°
β angle
105.70
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ac8Zn2Cu
Ac
8.00 · 72.7%
Zn
2.00 · 18.2%
Cu
1.00 · 9.1%

Energy & Stability

Energy above hull
0.0682
eV/atom
Formation energy
-0.0435
eV/atom
Corrected total energy
-40.0618
eV
Raw total energy
-40.0618
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
10.7999
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C8_259_spg8

Decomposition

Ac4Zn AcZn AcCu2

Computed at

2022-03-15 03:46:58.959403

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: agm003529366).

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 agm003529366
data_agm003529366
_cell_length_a     5.54797
_cell_length_b     7.43167
_cell_length_c     10.24991
_cell_angle_alpha  102.42103
_cell_angle_beta   105.70206
_cell_angle_gamma  90.00000
_cell_volume       396.55515
_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 0.40980 0.55064 0.81961 1.00000
  Ac2 Ac 0.66024 0.96816 0.32048 1.00000
  Ac3 Ac 0.79688 0.67694 0.59376 1.00000
  Ac4 Ac 0.97308 0.22261 0.94617 1.00000
  Ac5 Ac 0.20312 0.32306 0.40624 1.00000
  Ac6 Ac 0.33976 0.03184 0.67952 1.00000
  Ac7 Ac 0.59020 0.44936 0.18039 1.00000
  Ac8 Ac 0.02692 0.77739 0.05384 1.00000
  Zn1 Zn 0.81095 0.25873 0.62190 1.00000
  Zn2 Zn 0.18905 0.74127 0.37810 1.00000
  Cu1 Cu 0.50000 0.00000 0.00000 1.00000
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