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HEAS Data Platform · Materials Science Database

Ac2Ga5Ni4

Alexandria ALEX

Alex-ID: agm005653010 · Space group: Fmmm (#69)

Basic Information

Formula
Ac2Ga5Ni4
Alex-ID
agm005653010
Elements
3
Sites
11
Space group
Fmmm (#69)
Crystal system
orthorhombic
Volume
203.56
ų
Cell a
5.4969
Å
Cell b
5.5932
Å
Cell c
8.0835
Å
α angle
80.38
°
β angle
70.12
°
γ angle
60.57
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ac2Ga5Ni4
Ac
2.00 · 18.2%
Ga
5.00 · 45.5%
Ni
4.00 · 36.4%

Energy & Stability

Energy above hull
0.0461
eV/atom
Formation energy
-0.4738
eV/atom
Corrected total energy
-51.7108
eV
Raw total energy
-51.7108
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
6.7547
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B4C5_21_spg8

Decomposition

AcGa3Ni2 AcGaNi2

Computed at

2023-06-22 07:02:23.705233

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: agm005653010).

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 agm005653010
data_agm005653010
_cell_length_a     5.49689
_cell_length_b     5.59322
_cell_length_c     8.08353
_cell_angle_alpha  80.38222
_cell_angle_beta   70.12281
_cell_angle_gamma  60.56812
_cell_volume       203.55966
_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 0.86197 0.00000 0.27605 1.00000
  Ac2 Ac 0.13803 1.00000 0.72395 1.00000
  Ga1 Ga 0.50000 0.00000 0.00000 1.00000
  Ga2 Ga 0.00000 0.50000 0.00000 1.00000
  Ga3 Ga 0.50000 0.50000 0.00000 1.00000
  Ga4 Ga 0.25000 0.50000 0.50000 1.00000
  Ga5 Ga 0.75000 0.50000 0.50000 1.00000
  Ni1 Ni 0.47375 0.31187 0.74064 1.00000
  Ni2 Ni 0.52625 0.68813 0.25936 1.00000
  Ni3 Ni 0.21439 0.31187 0.25936 1.00000
  Ni4 Ni 0.78561 0.68813 0.74064 1.00000
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