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AcGa2Ni5

Alexandria ALEX

Alex-ID: agm003476038 · Space group: Immm (#71)

Alexandria Database API

Basic Information

Formula
AcGa2Ni5
Alex-ID
agm003476038
Elements
3
Sites
8
Space group
Immm (#71)
Crystal system
orthorhombic
Volume
123.56
ų
Cell a
3.8185
Å
Cell b
6.1913
Å
Cell c
6.1913
Å
α angle
65.10
°
β angle
72.04
°
γ angle
72.04
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
AcGa2Ni5
Ac
1.00 · 12.5%
Ga
2.00 · 25.0%
Ni
5.00 · 62.5%

Energy & Stability

Energy above hull
0.1182
eV/atom
Formation energy
-0.2935
eV/atom
Corrected total energy
-41.4345
eV
Raw total energy
-41.4345
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
4.1485
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C5_53_spg71

Decomposition

AcGa4Ni9 AcNi5 AcGaNi2

Computed at

2022-02-21 07:24:38.348366

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: agm003476038).

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 agm003476038
data_agm003476038
_cell_length_a     3.81847
_cell_length_b     6.19126
_cell_length_c     6.19126
_cell_angle_alpha  65.09823
_cell_angle_beta   72.03861
_cell_angle_gamma  72.03861
_cell_volume       123.55785
_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 0.00000 0.00000 0.00000 1.00000
  Ga1 Ga 0.76186 0.73814 0.73814 1.00000
  Ga2 Ga 0.23814 0.26186 0.26186 1.00000
  Ni1 Ni 0.00000 0.50000 0.50000 1.00000
  Ni2 Ni 0.63651 0.54797 0.17901 1.00000
  Ni3 Ni 0.36349 0.45203 0.82099 1.00000
  Ni4 Ni 0.36349 0.82099 0.45203 1.00000
  Ni5 Ni 0.63651 0.17901 0.54797 1.00000
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