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Ac7NiIr3

Alexandria ALEX

Alex-ID: agm005963674 · Space group: C2/m (#12)

Basic Information

Formula
Ac7NiIr3
Alex-ID
agm005963674
Elements
3
Sites
11
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
374.07
ų
Cell a
7.4522
Å
Cell b
7.4006
Å
Cell c
7.4010
Å
α angle
99.88
°
β angle
103.66
°
γ angle
103.66
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ac7NiIr3
Ac
7.00 · 63.6%
Ni
1.00 · 9.1%
Ir
3.00 · 27.3%

Energy & Stability

Energy above hull
0.1913
eV/atom
Formation energy
-0.3437
eV/atom
Corrected total energy
-64.9065
eV
Raw total energy
-64.9065
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0456
eV
DOS at Fermi level
7.9036
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB3C7_129_spg12

Decomposition

AcNi Ac2Ir

Computed at

2023-08-12 05:26:06.112537

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: agm005963674).

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 agm005963674
data_agm005963674
_cell_length_a     7.45218
_cell_length_b     7.40059
_cell_length_c     7.40096
_cell_angle_alpha  99.87996
_cell_angle_beta   103.65543
_cell_angle_gamma  103.66177
_cell_volume       374.06943
_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 0.24503 0.16591 0.16593 1.00000
  Ac2 Ac 0.26762 0.05133 0.63013 1.00000
  Ac3 Ac 0.73240 0.36989 0.94874 1.00000
  Ac4 Ac 0.26760 0.63011 0.05126 1.00000
  Ac5 Ac 0.00000 0.50000 0.50000 1.00000
  Ac6 Ac 0.73238 0.94867 0.36987 1.00000
  Ac7 Ac 0.75497 0.83409 0.83407 1.00000
  Ni1 Ni 0.50000 0.50000 0.50000 1.00000
  Ir1 Ir 0.99999 0.77674 0.22323 1.00000
  Ir2 Ir 0.50000 0.00000 0.00000 1.00000
  Ir3 Ir 0.00000 0.22326 0.77677 1.00000
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