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Ac3(ZnNi2)2

Alexandria ALEX

Alex-ID: agm005609116 · Space group: C2/m (#12)

Basic Information

Formula
Ac3(ZnNi2)2
Alex-ID
agm005609116
Elements
3
Sites
9
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
192.02
ų
Cell a
4.2671
Å
Cell b
5.6768
Å
Cell c
8.6741
Å
α angle
98.83
°
β angle
90.00
°
γ angle
112.08
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ac3(ZnNi2)2
Ac
3.00 · 33.3%
Zn
2.00 · 22.2%
Ni
4.00 · 44.4%

Energy & Stability

Energy above hull
0.0203
eV/atom
Formation energy
-0.2993
eV/atom
Corrected total energy
-40.7109
eV
Raw total energy
-40.7109
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
5.8235
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B3C4_32_spg12

Decomposition

AcZnNi AcZnNi2 AcNi

Computed at

2023-06-27 18:31:55.519919

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: agm005609116).

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 agm005609116
data_agm005609116
_cell_length_a     4.26707
_cell_length_b     5.67680
_cell_length_c     8.67406
_cell_angle_alpha  98.83117
_cell_angle_beta   89.99999
_cell_angle_gamma  112.07587
_cell_volume       192.01933
_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 0.37704 0.75408 0.62195 1.00000
  Ac2 Ac 0.00000 0.00000 0.00000 1.00000
  Ac3 Ac 0.62296 0.24592 0.37805 1.00000
  Zn1 Zn 0.31938 0.63875 0.21136 1.00000
  Zn2 Zn 0.68062 0.36125 0.78864 1.00000
  Ni1 Ni 0.73902 0.47805 0.08343 1.00000
  Ni2 Ni 0.08899 0.17798 0.64247 1.00000
  Ni3 Ni 0.91101 0.82202 0.35753 1.00000
  Ni4 Ni 0.26098 0.52195 0.91657 1.00000
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