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Ac3Zn7Cu4

Alexandria ALEX

Alex-ID: agm005698676 · Space group: C2/m (#12)

Basic Information

Formula
Ac3Zn7Cu4
Alex-ID
agm005698676
Elements
3
Sites
14
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
282.53
ų
Cell a
4.3844
Å
Cell b
8.4070
Å
Cell c
8.8218
Å
α angle
65.76
°
β angle
75.61
°
γ angle
74.88
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ac3Zn7Cu4
Ac
3.00 · 21.4%
Zn
7.00 · 50.0%
Cu
4.00 · 28.6%

Energy & Stability

Energy above hull
0.0365
eV/atom
Formation energy
-0.2017
eV/atom
Corrected total energy
-40.7371
eV
Raw total energy
-40.7371
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
6.2337
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A3B4C7_31_spg12

Decomposition

Ac2ZnCu3 AcZn3Cu2 AcZn4

Computed at

2023-06-29 17:00:19.057853

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: agm005698676).

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 agm005698676
data_agm005698676
_cell_length_a     4.38444
_cell_length_b     8.40703
_cell_length_c     8.82176
_cell_angle_alpha  65.76445
_cell_angle_beta   75.61114
_cell_angle_gamma  74.88481
_cell_volume       282.53428
_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 0.29701 0.21979 0.18619 1.00000
  Ac2 Ac 0.70299 0.78021 0.81381 1.00000
  Ac3 Ac 0.00000 0.50000 0.50000 1.00000
  Zn1 Zn 0.32687 0.83272 0.51354 1.00000
  Zn2 Zn 0.50678 0.19055 0.79588 1.00000
  Zn3 Zn 0.87986 0.34338 0.89690 1.00000
  Zn4 Zn 0.67313 0.16728 0.48646 1.00000
  Zn5 Zn 0.12014 0.65662 0.10310 1.00000
  Zn6 Zn 0.00000 0.00000 0.00000 1.00000
  Zn7 Zn 0.49322 0.80945 0.20412 1.00000
  Cu1 Cu 0.64525 0.48432 0.22518 1.00000
  Cu2 Cu 0.35475 0.51568 0.77482 1.00000
  Cu3 Cu 0.87520 0.91732 0.33227 1.00000
  Cu4 Cu 0.12480 0.08268 0.66773 1.00000
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