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Ac(Zn3Co)4

Alexandria ALEX

Alex-ID: agm099516636 · Space group: Pm (#6)

Basic Information

Formula
Ac(Zn3Co)4
Alex-ID
agm099516636
Elements
3
Sites
17
Space group
Pm (#6)
Crystal system
monoclinic
Volume
261.85
ų
Cell a
4.0797
Å
Cell b
8.2266
Å
Cell c
7.9218
Å
α angle
99.98
°
β angle
90.01
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ac(Zn3Co)4
Ac
1.00 · 5.9%
Zn
12.00 · 70.6%
Co
4.00 · 23.5%

Energy & Stability

Energy above hull
0.1009
eV/atom
Formation energy
-0.0443
eV/atom
Corrected total energy
-48.6948
eV
Raw total energy
-48.6948
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0156
eV
DOS at Fermi level
9.5688
Total magnetisation
0.5056
μB

Additional Information

Prototype ID

AB4C12_344_spg2

Decomposition

AcZn13 Ac2Zn17 Co

Computed at

2025-04-14 17:28:30

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: agm099516636).

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 agm099516636
data_agm099516636
_cell_length_a     4.07967
_cell_length_b     8.22665
_cell_length_c     7.92177
_cell_angle_alpha  99.98198
_cell_angle_beta   90.01275
_cell_angle_gamma  89.99868
_cell_volume       261.84593
_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 0.47091 0.21640 0.64754 1.00000
  Zn1 Zn 0.47074 0.93264 0.90966 1.00000
  Zn2 Zn 0.47018 0.96797 0.23204 1.00000
  Zn3 Zn 0.47059 0.64245 0.71926 1.00000
  Zn4 Zn 0.47059 0.49900 0.35279 1.00000
  Zn5 Zn 0.47087 0.28038 0.07164 1.00000
  Zn6 Zn 0.97071 0.09981 0.04269 1.00000
  Zn7 Zn 0.47068 0.61265 0.04829 1.00000
  Zn8 Zn 0.47019 0.82284 0.49233 1.00000
  Zn9 Zn 0.97060 0.50310 0.83017 1.00000
  Zn10 Zn 0.97057 0.27715 0.35188 1.00000
  Zn11 Zn 0.97047 0.88199 0.70042 1.00000
  Zn12 Zn 0.97008 0.71667 0.27904 1.00000
  Co1 Co 0.97087 0.78767 0.99406 1.00000
  Co2 Co 0.97038 0.99894 0.42615 1.00000
  Co3 Co 0.97087 0.44122 0.12142 1.00000
  Co4 Co 0.97070 0.56910 0.53060 1.00000
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