Navigation

HEAS Data Platform · Materials Science Database

Ac2ZnNi2

Alexandria ALEX

Alex-ID: agm044028232 · Space group: P2_1/m (#11)

Basic Information

Formula
Ac2ZnNi2
Alex-ID
agm044028232
Elements
3
Sites
10
Space group
P2_1/m (#11)
Crystal system
monoclinic
Volume
243.80
ų
Cell a
7.4411
Å
Cell b
4.1143
Å
Cell c
8.2499
Å
α angle
90.00
°
β angle
105.14
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ac2ZnNi2
Ac
4.00 · 40.0%
Zn
2.00 · 20.0%
Ni
4.00 · 40.0%

Energy & Stability

Energy above hull
0.0101
eV/atom
Formation energy
-0.2947
eV/atom
Corrected total energy
-45.0725
eV
Raw total energy
-45.0725
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0059
eV
DOS at Fermi level
7.5224
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C2_970_spg2

Decomposition

AcZnNi AcNi

Computed at

2025-02-28 02:23:51

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: agm044028232).

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 agm044028232
data_agm044028232
_cell_length_a     7.44112
_cell_length_b     4.11433
_cell_length_c     8.24985
_cell_angle_alpha  90.00000
_cell_angle_beta   105.14350
_cell_angle_gamma  90.00000
_cell_volume       243.80047
_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 0.14484 0.25000 0.34735 1.00000
  Ac2 Ac 0.59371 0.25000 0.20794 1.00000
  Ac3 Ac 0.85516 0.75000 0.65265 1.00000
  Ac4 Ac 0.40629 0.75000 0.79206 1.00000
  Zn1 Zn 0.88861 0.75000 0.05040 1.00000
  Zn2 Zn 0.11139 0.25000 0.94960 1.00000
  Ni1 Ni 0.25611 0.75000 0.11401 1.00000
  Ni2 Ni 0.74389 0.25000 0.88599 1.00000
  Ni3 Ni 0.45033 0.75000 0.41696 1.00000
  Ni4 Ni 0.54967 0.25000 0.58304 1.00000
Get direct link