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Ac2InNi

Alexandria ALEX

Alex-ID: agm005704175 · Space group: Pnma (#62)

Basic Information

Formula
Ac2InNi
Alex-ID
agm005704175
Elements
3
Sites
16
Space group
Pnma (#62)
Crystal system
orthorhombic
Volume
513.16
ų
Cell a
5.6844
Å
Cell b
7.5898
Å
Cell c
11.8943
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ac2InNi
Ac
8.00 · 50.0%
In
4.00 · 25.0%
Ni
4.00 · 25.0%

Energy & Stability

Energy above hull
0.0700
eV/atom
Formation energy
-0.2785
eV/atom
Corrected total energy
-71.5377
eV
Raw total energy
-71.5377
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
13.8802
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2_187_spg62

Decomposition

AcIn AcNi

Computed at

2023-07-13 04:11:35.262105

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: agm005704175).

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 agm005704175
data_agm005704175
_cell_length_a     5.68435
_cell_length_b     7.58978
_cell_length_c     11.89434
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       513.15746
_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 0.25000 0.18359 0.55645 1.00000
  Ac2 Ac 0.75000 0.31641 0.05645 1.00000
  Ac3 Ac 0.75000 0.81641 0.44355 1.00000
  Ac4 Ac 0.25000 0.68359 0.94355 1.00000
  Ac5 Ac 0.25000 0.54905 0.27278 1.00000
  Ac6 Ac 0.75000 0.95095 0.77278 1.00000
  Ac7 Ac 0.75000 0.45095 0.72722 1.00000
  Ac8 Ac 0.25000 0.04905 0.22722 1.00000
  In1 In 0.25000 0.19525 0.85832 1.00000
  In2 In 0.75000 0.30475 0.35832 1.00000
  In3 In 0.75000 0.80475 0.14168 1.00000
  In4 In 0.25000 0.69525 0.64168 1.00000
  Ni1 Ni 0.25000 0.83018 0.44073 1.00000
  Ni2 Ni 0.75000 0.66982 0.94073 1.00000
  Ni3 Ni 0.75000 0.16982 0.55927 1.00000
  Ni4 Ni 0.25000 0.33018 0.05927 1.00000
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