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AcZnNi

Alexandria ALEX

Alex-ID: agm017690296 · Space group: C2/m (#12)

Alexandria Database API

Basic Information

Formula
AcZnNi
Alex-ID
agm017690296
Elements
3
Sites
6
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
136.77
ų
Cell a
6.3848
Å
Cell b
6.3848
Å
Cell c
5.4460
Å
α angle
80.15
°
β angle
80.15
°
γ angle
38.79
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
AcZnNi
Ac
2.00 · 33.3%
Zn
2.00 · 33.3%
Ni
2.00 · 33.3%

Energy & Stability

Energy above hull
0.0000
eV/atom
Formation energy
-0.3278
eV/atom
Corrected total energy
-24.3076
eV
Raw total energy
-24.3076
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0290
eV
DOS at Fermi level
3.0902
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC_71_spg12

Decomposition

AcZnNi

Computed at

2024-11-02 04:11:52.142686

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: agm017690296).

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 agm017690296
data_agm017690296
_cell_length_a     6.38478
_cell_length_b     6.38478
_cell_length_c     5.44596
_cell_angle_alpha  80.15356
_cell_angle_beta   80.15356
_cell_angle_gamma  38.78794
_cell_volume       136.76943
_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 0.11717 0.11717 0.19377 1.00000
  Ac2 Ac 0.88283 0.88283 0.80623 1.00000
  Zn1 Zn 0.39211 0.39211 0.30133 1.00000
  Zn2 Zn 0.60789 0.60789 0.69867 1.00000
  Ni1 Ni 0.78338 0.78338 0.36591 1.00000
  Ni2 Ni 0.21662 0.21662 0.63409 1.00000
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