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Ac3Zn6Ni5

Alexandria ALEX

Alex-ID: agm005708324 · Space group: Pmmn (#59)

Alexandria Database API

Basic Information

Formula
Ac3Zn6Ni5
Alex-ID
agm005708324
Elements
3
Sites
28
Space group
Pmmn (#59)
Crystal system
orthorhombic
Volume
530.55
ų
Cell a
4.1639
Å
Cell b
10.1986
Å
Cell c
12.4936
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ac3Zn6Ni5
Ac
6.00 · 21.4%
Zn
12.00 · 42.9%
Ni
10.00 · 35.7%

Energy & Stability

Energy above hull
0.0535
eV/atom
Formation energy
-0.2671
eV/atom
Corrected total energy
-105.3056
eV
Raw total energy
-105.3056
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
20.7129
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A3B5C6_15_spg59

Decomposition

AcZn9Ni2 AcZn2Ni AcZnNi2

Computed at

2023-06-30 14:20:55.905407

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: agm005708324).

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 agm005708324
data_agm005708324
_cell_length_a     4.16387
_cell_length_b     10.19856
_cell_length_c     12.49356
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       530.54515
_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 0.00000 0.24987 0.66570 1.00000
  Ac2 Ac 0.50000 0.75013 0.16570 1.00000
  Ac3 Ac 0.50000 0.75013 0.83430 1.00000
  Ac4 Ac 0.00000 0.26427 0.00000 1.00000
  Ac5 Ac 0.50000 0.73573 0.50000 1.00000
  Ac6 Ac 0.00000 0.24987 0.33430 1.00000
  Zn1 Zn 0.00000 0.00423 0.83346 1.00000
  Zn2 Zn 0.50000 0.99577 0.66654 1.00000
  Zn3 Zn 0.50000 0.42365 0.80600 1.00000
  Zn4 Zn 0.50000 0.51448 0.00000 1.00000
  Zn5 Zn 0.00000 0.48552 0.50000 1.00000
  Zn6 Zn 0.00000 0.57635 0.69400 1.00000
  Zn7 Zn 0.00000 0.57635 0.30600 1.00000
  Zn8 Zn 0.50000 0.00866 0.00000 1.00000
  Zn9 Zn 0.00000 0.00423 0.16654 1.00000
  Zn10 Zn 0.50000 0.42365 0.19400 1.00000
  Zn11 Zn 0.00000 0.99134 0.50000 1.00000
  Zn12 Zn 0.50000 0.99577 0.33346 1.00000
  Ni1 Ni 0.00000 0.53942 0.89803 1.00000
  Ni2 Ni 0.00000 0.84839 0.66902 1.00000
  Ni3 Ni 0.00000 0.86562 0.00000 1.00000
  Ni4 Ni 0.50000 0.46058 0.60197 1.00000
  Ni5 Ni 0.50000 0.13438 0.50000 1.00000
  Ni6 Ni 0.00000 0.53942 0.10197 1.00000
  Ni7 Ni 0.50000 0.46058 0.39803 1.00000
  Ni8 Ni 0.00000 0.84839 0.33098 1.00000
  Ni9 Ni 0.50000 0.15161 0.83098 1.00000
  Ni10 Ni 0.50000 0.15161 0.16902 1.00000
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