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Ac8NiIr3

Alexandria ALEX

Alex-ID: agm005997154 · Space group: R-3m (#166)

Basic Information

Formula
Ac8NiIr3
Alex-ID
agm005997154
Elements
3
Sites
12
Space group
R-3m (#166)
Crystal system
trigonal
Volume
457.97
ų
Cell a
8.8035
Å
Cell b
8.8036
Å
Cell c
8.4840
Å
α angle
120.98
°
β angle
90.00
°
γ angle
120.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ac8NiIr3
Ac
8.00 · 66.7%
Ni
1.00 · 8.3%
Ir
3.00 · 25.0%

Energy & Stability

Energy above hull
0.0017
eV/atom
Formation energy
-0.4914
eV/atom
Corrected total energy
-71.1311
eV
Raw total energy
-71.1311
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
9.8182
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB3C8_17_spg12

Decomposition

Ac2Ni Ac2Ir

Computed at

2023-09-12 03:11:50

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: agm005997154).

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 agm005997154
data_agm005997154
_cell_length_a     8.80346
_cell_length_b     8.80363
_cell_length_c     8.48402
_cell_angle_alpha  120.97571
_cell_angle_beta   89.99997
_cell_angle_gamma  119.99935
_cell_volume       457.97416
_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 0.25706 0.51412 0.76969 1.00000
  Ac2 Ac 0.74294 0.48588 0.23031 1.00000
  Ac3 Ac 0.25889 0.01634 0.77241 1.00000
  Ac4 Ac 0.75745 0.01634 0.77241 1.00000
  Ac5 Ac 0.75737 0.51474 0.77248 1.00000
  Ac6 Ac 0.24263 0.48526 0.22752 1.00000
  Ac7 Ac 0.24255 0.98366 0.22759 1.00000
  Ac8 Ac 0.74111 0.98366 0.22759 1.00000
  Ni1 Ni 0.00000 0.00000 0.00000 1.00000
  Ir1 Ir 0.50000 0.00000 1.00000 1.00000
  Ir2 Ir 0.50000 0.50000 0.00000 1.00000
  Ir3 Ir 0.00000 0.50000 0.00000 1.00000
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