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Ac12Ni2Ir5

Alexandria ALEX

Alex-ID: agm005669071 · Space group: C2/m (#12)

Basic Information

Formula
Ac12Ni2Ir5
Alex-ID
agm005669071
Elements
3
Sites
19
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
659.30
ų
Cell a
8.3052
Å
Cell b
8.9310
Å
Cell c
10.5129
Å
α angle
105.22
°
β angle
90.00
°
γ angle
117.71
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ac12Ni2Ir5
Ac
12.00 · 63.2%
Ni
2.00 · 10.5%
Ir
5.00 · 26.3%

Energy & Stability

Energy above hull
0.1054
eV/atom
Formation energy
-0.4203
eV/atom
Corrected total energy
-113.1595
eV
Raw total energy
-113.1595
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
13.2800
Total magnetisation
0.0001
μB

Additional Information

Prototype ID

A2B5C12_116_spg12

Decomposition

AcNi Ac2Ir

Computed at

2023-06-26 02:43:26.535411

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: agm005669071).

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 agm005669071
data_agm005669071
_cell_length_a     8.30515
_cell_length_b     8.93097
_cell_length_c     10.51287
_cell_angle_alpha  105.22153
_cell_angle_beta   90.00000
_cell_angle_gamma  117.70787
_cell_volume       659.29985
_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 0.93110 0.86221 0.17378 1.00000
  Ac2 Ac 0.07127 0.62311 0.85197 1.00000
  Ac3 Ac 0.55184 0.62311 0.85197 1.00000
  Ac4 Ac 0.11447 0.73714 0.48911 1.00000
  Ac5 Ac 0.62267 0.73714 0.48911 1.00000
  Ac6 Ac 0.53614 0.07228 0.82737 1.00000
  Ac7 Ac 0.46386 0.92772 0.17263 1.00000
  Ac8 Ac 0.88553 0.26286 0.51089 1.00000
  Ac9 Ac 0.37733 0.26286 0.51089 1.00000
  Ac10 Ac 0.92873 0.37689 0.14803 1.00000
  Ac11 Ac 0.44816 0.37689 0.14803 1.00000
  Ac12 Ac 0.06890 0.13779 0.82622 1.00000
  Ni1 Ni 0.76361 0.00000 0.00000 1.00000
  Ni2 Ni 0.23639 0.00000 0.00000 1.00000
  Ir1 Ir 0.29254 0.58508 0.62130 1.00000
  Ir2 Ir 0.26665 0.53330 0.02694 1.00000
  Ir3 Ir 0.00000 0.00000 0.50000 1.00000
  Ir4 Ir 0.73335 0.46670 0.97306 1.00000
  Ir5 Ir 0.70746 0.41492 0.37870 1.00000
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