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Er2GaNi6

Alexandria ALEX

Alex-ID: agm005752809 · Space group: C2/m (#12)

Basic Information

Formula
Er2GaNi6
Alex-ID
agm005752809
Elements
3
Sites
9
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
131.28
ų
Cell a
5.2494
Å
Cell b
5.1847
Å
Cell c
5.7537
Å
α angle
78.32
°
β angle
90.00
°
γ angle
120.41
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Er2GaNi6
Er
2.00 · 22.2%
Ga
1.00 · 11.1%
Ni
6.00 · 66.7%

Energy & Stability

Energy above hull
0.0486
eV/atom
Formation energy
-0.4460
eV/atom
Corrected total energy
-50.8722
eV
Raw total energy
-50.8722
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
5.5948
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C6_724_spg12

Decomposition

Er3(GaNi3)2 ErNi3 ErGaNi4

Computed at

2023-07-08 22:22:16.913599

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: agm005752809).

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 agm005752809
data_agm005752809
_cell_length_a     5.24938
_cell_length_b     5.18468
_cell_length_c     5.75370
_cell_angle_alpha  78.32447
_cell_angle_beta   90.00000
_cell_angle_gamma  120.41365
_cell_volume       131.27533
_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 0.64417 0.28835 0.16074 1.00000
  Er2 Er 0.35583 0.71165 0.83926 1.00000
  Ga1 Ga 0.00000 0.00000 0.00000 1.00000
  Ni1 Ni 0.87131 0.27225 0.66740 1.00000
  Ni2 Ni 0.88069 0.76138 0.67133 1.00000
  Ni3 Ni 0.40094 0.27225 0.66740 1.00000
  Ni4 Ni 0.12869 0.72775 0.33260 1.00000
  Ni5 Ni 0.11931 0.23862 0.32867 1.00000
  Ni6 Ni 0.59906 0.72775 0.33260 1.00000
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