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AcZn2GaNi4

Alexandria ALEX

Alex-ID: agm004800344 · Space group: R-3m (#166)

Basic Information

Formula
AcZn2GaNi4
Alex-ID
agm004800344
Elements
4
Sites
8
Space group
R-3m (#166)
Crystal system
trigonal
Volume
126.41
ų
Cell a
4.0977
Å
Cell b
4.0977
Å
Cell c
9.0095
Å
α angle
76.86
°
β angle
76.86
°
γ angle
60.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
AcZn2GaNi4
Ac
1.00 · 12.5%
Zn
2.00 · 25.0%
Ga
1.00 · 12.5%
Ni
4.00 · 50.0%

Energy & Stability

Energy above hull
0.0822
eV/atom
Formation energy
-0.2797
eV/atom
Corrected total energy
-35.0670
eV
Raw total energy
-35.0670
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
4.0858
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D4_337_spg166

Decomposition

ZnNi AcGaNi2

Computed at

2023-01-27 12:39:15.726723

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: agm004800344).

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 agm004800344
data_agm004800344
_cell_length_a     4.09768
_cell_length_b     4.09768
_cell_length_c     9.00949
_cell_angle_alpha  76.85544
_cell_angle_beta   76.85544
_cell_angle_gamma  60.00000
_cell_volume       126.41309
_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 0.00000 0.00000 1.00000
  Zn1 Zn 0.76546 0.76546 0.70361 1.00000
  Zn2 Zn 0.23454 0.23454 0.29639 1.00000
  Ga1 Ga 0.50000 0.50000 0.50000 1.00000
  Ni1 Ni 0.40916 0.40916 0.77251 1.00000
  Ni2 Ni 0.86616 0.86616 0.40151 1.00000
  Ni3 Ni 0.13384 0.13384 0.59849 1.00000
  Ni4 Ni 0.59084 0.59084 0.22749 1.00000
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