Er3(GaNi2)4

Alexandria ALEX

Alex-ID: agm005704040 · Space group: Fm-3m (#225)

Alexandria Database API

Basic Information

Formula

Er3(GaNi2)4

Alex-ID

agm005704040

Elements

Sites

Space group

Fm-3m (#225)

Crystal system

cubic

Volume

443.82

Å³

Cell a

8.5620

Cell b

8.5620

Cell c

8.5620

α angle

60.00

β angle

60.00

γ angle

60.00

Composition

Element Composition (atomic fraction)

Composition Info

Formula

Er3(GaNi2)4

6.00 · 20.0%

8.00 · 26.7%

16.00 · 53.3%

Energy & Stability

Energy above hull

0.0358

eV/atom

Formation energy

-0.5215

eV/atom

Corrected total energy

-159.7989

Raw total energy

-159.7989

Electronic Structure

Indirect band gap

0.0000

Direct band gap

0.0002

DOS at Fermi level

14.2419

Total magnetisation

-0.0067

μB

Additional Information

Prototype ID

A3B4C8_23_spg225

Decomposition

Er6Ga7Ni16 ErGa2Ni3 Er3(GaNi3)2

Computed at

2023-06-29 18:35:57.980950

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: agm005704040).

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

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Raw CIF Data

# CIF generated by HEAS from Alexandria entry agm005704040
data_agm005704040
_cell_length_a     8.56198
_cell_length_b     8.56198
_cell_length_c     8.56198
_cell_angle_alpha  60.00000
_cell_angle_beta   60.00000
_cell_angle_gamma  60.00000
_cell_volume       443.82098
_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
  Er1 Er 0.72998 0.72998 0.27002 1.00000
  Er2 Er 0.27002 0.27002 0.72998 1.00000
  Er3 Er 0.72998 0.27002 0.27002 1.00000
  Er4 Er 0.27002 0.72998 0.72998 1.00000
  Er5 Er 0.72998 0.27002 0.72998 1.00000
  Er6 Er 0.27002 0.72998 0.27002 1.00000
  Ga1 Ga 0.00000 0.00000 0.00000 1.00000
  Ga2 Ga 0.50000 0.50000 0.00000 1.00000
  Ga3 Ga 0.00000 0.00000 0.50000 1.00000
  Ga4 Ga 0.50000 0.00000 0.00000 1.00000
  Ga5 Ga 0.00000 0.50000 0.50000 1.00000
  Ga6 Ga 0.50000 0.00000 0.50000 1.00000
  Ga7 Ga 0.00000 0.50000 0.00000 1.00000
  Ga8 Ga 0.50000 0.50000 0.50000 1.00000
  Ni1 Ni 0.62438 0.12521 0.12521 1.00000
  Ni2 Ni 0.37562 0.87479 0.87479 1.00000
  Ni3 Ni 0.12521 0.12521 0.62438 1.00000
  Ni4 Ni 0.12521 0.12521 0.12521 1.00000
  Ni5 Ni 0.87479 0.87479 0.37562 1.00000
  Ni6 Ni 0.87479 0.87479 0.87479 1.00000
  Ni7 Ni 0.12521 0.62438 0.12521 1.00000
  Ni8 Ni 0.87479 0.37562 0.87479 1.00000
  Ni9 Ni 0.02094 0.32635 0.32635 1.00000
  Ni10 Ni 0.97906 0.67365 0.67365 1.00000
  Ni11 Ni 0.32635 0.32635 0.02094 1.00000
  Ni12 Ni 0.32635 0.32635 0.32635 1.00000
  Ni13 Ni 0.67365 0.67365 0.97906 1.00000
  Ni14 Ni 0.67365 0.67365 0.67365 1.00000
  Ni15 Ni 0.32635 0.02094 0.32635 1.00000
  Ni16 Ni 0.67365 0.97906 0.67365 1.00000

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