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Ac12Co5Ni2

Alexandria ALEX

Alex-ID: agm005669090 · Space group: C2/m (#12)

Basic Information

Formula
Ac12Co5Ni2
Alex-ID
agm005669090
Elements
3
Sites
19
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
605.53
ų
Cell a
7.8608
Å
Cell b
8.6987
Å
Cell c
10.3740
Å
α angle
105.02
°
β angle
90.00
°
γ angle
116.86
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ac12Co5Ni2
Ac
12.00 · 63.2%
Co
5.00 · 26.3%
Ni
2.00 · 10.5%

Energy & Stability

Energy above hull
0.0919
eV/atom
Formation energy
0.0015
eV/atom
Corrected total energy
-96.4599
eV
Raw total energy
-96.4599
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
16.4258
Total magnetisation
0.0003
μB

Additional Information

Prototype ID

A2B5C12_116_spg12

Decomposition

Ac2Ni Ac6CoNi AcCo

Computed at

2023-06-27 12:32:06.996078

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: agm005669090).

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 agm005669090
data_agm005669090
_cell_length_a     7.86076
_cell_length_b     8.69867
_cell_length_c     10.37403
_cell_angle_alpha  105.01790
_cell_angle_beta   90.00000
_cell_angle_gamma  116.86159
_cell_volume       605.53427
_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 0.91889 0.83778 0.18697 1.00000
  Ac2 Ac 0.06416 0.62685 0.85273 1.00000
  Ac3 Ac 0.56269 0.62685 0.85273 1.00000
  Ac4 Ac 0.11869 0.73992 0.49579 1.00000
  Ac5 Ac 0.62123 0.73992 0.49579 1.00000
  Ac6 Ac 0.53447 0.06894 0.82677 1.00000
  Ac7 Ac 0.46553 0.93106 0.17323 1.00000
  Ac8 Ac 0.88131 0.26008 0.50421 1.00000
  Ac9 Ac 0.37877 0.26008 0.50421 1.00000
  Ac10 Ac 0.93584 0.37315 0.14727 1.00000
  Ac11 Ac 0.43731 0.37315 0.14727 1.00000
  Ac12 Ac 0.08111 0.16222 0.81303 1.00000
  Co1 Co 0.29376 0.58753 0.62949 1.00000
  Co2 Co 0.27782 0.55564 0.03241 1.00000
  Co3 Co 0.00000 0.00000 0.50000 1.00000
  Co4 Co 0.72218 0.44436 0.96759 1.00000
  Co5 Co 0.70624 0.41247 0.37051 1.00000
  Ni1 Ni 0.81092 1.00000 1.00000 1.00000
  Ni2 Ni 0.18908 0.00000 0.00000 1.00000
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