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AcYZn4Ni3

Alexandria ALEX

Alex-ID: agm085713432 · Space group: P6/mmm (#191)

Alexandria Database API

Basic Information

Formula
AcYZn4Ni3
Alex-ID
agm085713432
Elements
4
Sites
9
Space group
P6/mmm (#191)
Crystal system
hexagonal
Volume
163.91
ų
Cell a
5.2522
Å
Cell b
5.2522
Å
Cell c
6.8611
Å
α angle
90.00
°
β angle
90.00
°
γ angle
120.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
AcYZn4Ni3
Ac
1.00 · 11.1%
Y
1.00 · 11.1%
Zn
4.00 · 44.4%
Ni
3.00 · 33.3%

Energy & Stability

Energy above hull
0.1564
eV/atom
Formation energy
-0.2161
eV/atom
Corrected total energy
-34.9814
eV
Raw total energy
-34.9814
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
5.2750
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC3D4_266_spg8

Decomposition

Y3(ZnNi3)2 AcZn2Ni YZn3Ni2

Computed at

2025-02-23 06:06:44

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: agm085713432).

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 agm085713432
data_agm085713432
_cell_length_a     5.25217
_cell_length_b     5.25217
_cell_length_c     6.86112
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  120.00000
_cell_volume       163.90890
_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
  Y1 Y 0.00000 0.00000 0.50000 1.00000
  Zn1 Zn 0.33333 0.66667 0.79547 1.00000
  Zn2 Zn 0.66667 0.33333 0.20453 1.00000
  Zn3 Zn 0.66667 0.33333 0.79547 1.00000
  Zn4 Zn 0.33333 0.66667 0.20453 1.00000
  Ni1 Ni 0.00000 0.50000 0.50000 1.00000
  Ni2 Ni 0.50000 0.00000 0.50000 1.00000
  Ni3 Ni 0.50000 0.50000 0.50000 1.00000
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