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Ac3(In2Ni)2

Alexandria ALEX

Alex-ID: agm005656523 · Space group: C2/m (#12)

Basic Information

Formula
Ac3(In2Ni)2
Alex-ID
agm005656523
Elements
3
Sites
9
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
244.83
ų
Cell a
4.7196
Å
Cell b
6.3291
Å
Cell c
10.7281
Å
α angle
55.43
°
β angle
77.29
°
γ angle
68.11
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ac3(In2Ni)2
Ac
3.00 · 33.3%
In
4.00 · 44.4%
Ni
2.00 · 22.2%

Energy & Stability

Energy above hull
0.0695
eV/atom
Formation energy
-0.3528
eV/atom
Corrected total energy
-38.1472
eV
Raw total energy
-38.1472
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
7.9156
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B3C4_506_spg12

Decomposition

Ac(InNi)2 Ac3In5 AcInNi

Computed at

2023-06-27 19:08:17.885589

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: agm005656523).

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 agm005656523
data_agm005656523
_cell_length_a     4.71955
_cell_length_b     6.32912
_cell_length_c     10.72808
_cell_angle_alpha  55.42936
_cell_angle_beta   77.29317
_cell_angle_gamma  68.10888
_cell_volume       244.82926
_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 0.39049 0.52206 0.69695 1.00000
  Ac2 Ac 0.00000 0.00000 0.00000 1.00000
  Ac3 Ac 0.60951 0.47794 0.30305 1.00000
  In1 In 0.29495 0.29994 0.11017 1.00000
  In2 In 0.70505 0.70006 0.88983 1.00000
  In3 In 0.10725 0.17050 0.61500 1.00000
  In4 In 0.89275 0.82950 0.38500 1.00000
  Ni1 Ni 0.27924 0.02775 0.41376 1.00000
  Ni2 Ni 0.72076 0.97225 0.58624 1.00000
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