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Ac(InNi)4

Alexandria ALEX

Alex-ID: agm006041282 · Space group: P4_2/nmc (#137)

Alexandria Database API

Basic Information

Formula
Ac(InNi)4
Alex-ID
agm006041282
Elements
3
Sites
18
Space group
P4_2/nmc (#137)
Crystal system
tetragonal
Volume
359.18
ų
Cell a
6.3903
Å
Cell b
6.3903
Å
Cell c
8.7956
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ac(InNi)4
Ac
2.00 · 11.1%
In
8.00 · 44.4%
Ni
8.00 · 44.4%

Energy & Stability

Energy above hull
0.1041
eV/atom
Formation energy
-0.1689
eV/atom
Corrected total energy
-79.6855
eV
Raw total energy
-79.6855
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
11.4508
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB4C4_61_spg137

Decomposition

Ac(InNi)2 InNi

Computed at

2023-08-11 00:11:37.701596

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: agm006041282).

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 agm006041282
data_agm006041282
_cell_length_a     6.39032
_cell_length_b     6.39032
_cell_length_c     8.79558
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       359.17834
_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
  Ac2 Ac 0.50000 0.50000 0.50000 1.00000
  In1 In 0.50000 0.75726 0.87237 1.00000
  In2 In 0.50000 0.24274 0.87237 1.00000
  In3 In 0.75726 0.50000 0.12763 1.00000
  In4 In 0.24274 0.50000 0.12763 1.00000
  In5 In 0.25726 0.00000 0.37237 1.00000
  In6 In 0.74274 0.00000 0.37237 1.00000
  In7 In 0.00000 0.25726 0.62763 1.00000
  In8 In 0.00000 0.74274 0.62763 1.00000
  Ni1 Ni 0.18597 0.50000 0.83061 1.00000
  Ni2 Ni 0.81403 0.50000 0.83061 1.00000
  Ni3 Ni 0.50000 0.81403 0.16939 1.00000
  Ni4 Ni 0.50000 0.18597 0.16939 1.00000
  Ni5 Ni 0.00000 0.68597 0.33061 1.00000
  Ni6 Ni 0.00000 0.31403 0.33061 1.00000
  Ni7 Ni 0.31403 0.00000 0.66939 1.00000
  Ni8 Ni 0.68597 0.00000 0.66939 1.00000
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