Navigation

HEAS Data Platform · Materials Science Database

Ac2Zn5Ni4

Alexandria ALEX

Alex-ID: agm005653033 · Space group: Immm (#71)

Basic Information

Formula
Ac2Zn5Ni4
Alex-ID
agm005653033
Elements
3
Sites
11
Space group
Immm (#71)
Crystal system
orthorhombic
Volume
209.68
ų
Cell a
5.1078
Å
Cell b
6.9264
Å
Cell c
6.9265
Å
α angle
89.09
°
β angle
68.36
°
γ angle
68.36
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ac2Zn5Ni4
Ac
2.00 · 18.2%
Zn
5.00 · 45.5%
Ni
4.00 · 36.4%

Energy & Stability

Energy above hull
0.0905
eV/atom
Formation energy
-0.2186
eV/atom
Corrected total energy
-40.1482
eV
Raw total energy
-40.1482
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0577
eV
DOS at Fermi level
6.3260
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B4C5_1028_spg71

Decomposition

AcZn9Ni2 AcZnNi2

Computed at

2023-06-22 07:11:24.550971

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: agm005653033).

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 agm005653033
data_agm005653033
_cell_length_a     5.10780
_cell_length_b     6.92644
_cell_length_c     6.92645
_cell_angle_alpha  89.08740
_cell_angle_beta   68.36352
_cell_angle_gamma  68.36347
_cell_volume       209.68217
_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 0.24027 0.75973 0.75973 1.00000
  Ac2 Ac 0.75973 0.24027 0.24027 1.00000
  Zn1 Zn 0.25588 0.25426 0.74574 1.00000
  Zn2 Zn 0.74412 0.74574 0.25426 1.00000
  Zn3 Zn 0.00000 0.50000 0.50000 1.00000
  Zn4 Zn 0.74412 0.25426 0.74574 1.00000
  Zn5 Zn 0.25588 0.74574 0.25426 1.00000
  Ni1 Ni 0.24534 0.05383 0.45549 1.00000
  Ni2 Ni 0.75466 0.94617 0.54451 1.00000
  Ni3 Ni 0.75466 0.54451 0.94617 1.00000
  Ni4 Ni 0.24534 0.45549 0.05383 1.00000
Get direct link