Navigation

HEAS Data Platform · Materials Science Database

Ac5In3Ni

Alexandria ALEX

Alex-ID: agm072805702 · Space group: Pmm2 (#25)

Alexandria Database API

Basic Information

Formula
Ac5In3Ni
Alex-ID
agm072805702
Elements
3
Sites
9
Space group
Pmm2 (#25)
Crystal system
orthorhombic
Volume
315.25
ų
Cell a
4.1442
Å
Cell b
7.9090
Å
Cell c
9.6181
Å
α angle
90.02
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ac5In3Ni
Ac
5.00 · 55.6%
In
3.00 · 33.3%
Ni
1.00 · 11.1%

Energy & Stability

Energy above hull
0.0900
eV/atom
Formation energy
-0.2632
eV/atom
Corrected total energy
-37.0034
eV
Raw total energy
-37.0034
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0241
eV
DOS at Fermi level
8.8796
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB3C5_1087_spg8

Decomposition

Ac5In3 Ac12InNi6 AcIn

Computed at

2024-09-24 17:51:00.445694

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: agm072805702).

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 agm072805702
data_agm072805702
_cell_length_a     4.14417
_cell_length_b     7.90899
_cell_length_c     9.61813
_cell_angle_alpha  90.02026
_cell_angle_beta   90.00070
_cell_angle_gamma  89.99952
_cell_volume       315.24544
_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 0.02854 0.79759 0.55528 1.00000
  Ac2 Ac 0.52858 0.79793 0.17173 1.00000
  Ac3 Ac 0.52861 0.05054 0.83351 1.00000
  Ac4 Ac 0.02853 0.29719 0.17007 1.00000
  Ac5 Ac 0.52861 0.54534 0.83372 1.00000
  In1 In 0.52849 0.48921 0.42569 1.00000
  In2 In 0.02850 0.29818 0.60421 1.00000
  In3 In 0.52849 0.10619 0.42624 1.00000
  Ni1 Ni 0.02883 0.79843 0.93238 1.00000
Get direct link