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Ac6Ga2Ni

Alexandria ALEX

Alex-ID: agm003494566 · Space group: P2_1/c (#14)

Alexandria Database API

Basic Information

Formula
Ac6Ga2Ni
Alex-ID
agm003494566
Elements
3
Sites
18
Space group
P2_1/c (#14)
Crystal system
monoclinic
Volume
643.46
ų
Cell a
7.1093
Å
Cell b
8.6139
Å
Cell c
10.5078
Å
α angle
90.00
°
β angle
89.48
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ac6Ga2Ni
Ac
12.00 · 66.7%
Ga
4.00 · 22.2%
Ni
2.00 · 11.1%

Energy & Stability

Energy above hull
0.0617
eV/atom
Formation energy
-0.2336
eV/atom
Corrected total energy
-77.1912
eV
Raw total energy
-77.1912
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0078
eV
DOS at Fermi level
22.5288
Total magnetisation
0.0003
μB

Additional Information

Prototype ID

AB2C6_647_spg14

Decomposition

Ac5Ga3 Ac2Ni Ac

Computed at

2022-04-25 13:12:07.538695

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: agm003494566).

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 agm003494566
data_agm003494566
_cell_length_a     7.10933
_cell_length_b     8.61390
_cell_length_c     10.50778
_cell_angle_alpha  90.00000
_cell_angle_beta   89.47737
_cell_angle_gamma  90.00000
_cell_volume       643.45956
_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 0.86780 0.96115 0.24441 1.00000
  Ac2 Ac 0.85035 0.68007 0.55863 1.00000
  Ac3 Ac 0.84618 0.67614 0.93587 1.00000
  Ac4 Ac 0.65382 0.17614 0.56413 1.00000
  Ac5 Ac 0.64965 0.18007 0.94137 1.00000
  Ac6 Ac 0.63220 0.46115 0.25559 1.00000
  Ac7 Ac 0.13220 0.03885 0.75559 1.00000
  Ac8 Ac 0.14965 0.31993 0.44137 1.00000
  Ac9 Ac 0.15382 0.32386 0.06413 1.00000
  Ac10 Ac 0.34618 0.82386 0.43587 1.00000
  Ac11 Ac 0.35035 0.81993 0.05863 1.00000
  Ac12 Ac 0.36780 0.53885 0.74441 1.00000
  Ga1 Ga 0.94178 0.38417 0.74944 1.00000
  Ga2 Ga 0.55822 0.88417 0.75056 1.00000
  Ga3 Ga 0.44178 0.11583 0.24944 1.00000
  Ga4 Ga 0.05822 0.61583 0.25056 1.00000
  Ni1 Ni 0.50000 0.50000 0.00000 1.00000
  Ni2 Ni 0.00000 0.00000 0.50000 1.00000
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