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Er2GaNi

Alexandria ALEX

Alex-ID: agm003623902 · Space group: P2_1/m (#11)

Basic Information

Formula
Er2GaNi
Alex-ID
agm003623902
Elements
3
Sites
8
Space group
P2_1/m (#11)
Crystal system
monoclinic
Volume
170.09
ų
Cell a
4.2929
Å
Cell b
5.8375
Å
Cell c
7.5069
Å
α angle
115.30
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Er2GaNi
Er
4.00 · 50.0%
Ga
2.00 · 25.0%
Ni
2.00 · 25.0%

Energy & Stability

Energy above hull
0.0286
eV/atom
Formation energy
-0.5304
eV/atom
Corrected total energy
-40.1206
eV
Raw total energy
-40.1206
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
4.9887
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2_2883_spg63

Decomposition

ErGa ErNi

Computed at

2022-04-14 17:46:17.702428

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: agm003623902).

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 agm003623902
data_agm003623902
_cell_length_a     4.29293
_cell_length_b     5.83754
_cell_length_c     7.50690
_cell_angle_alpha  115.29580
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       170.08553
_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 0.75000 0.24073 0.41096 1.00000
  Er2 Er 0.25000 0.75927 0.58904 1.00000
  Er3 Er 0.25000 0.79969 0.07018 1.00000
  Er4 Er 0.75000 0.20031 0.92982 1.00000
  Ga1 Ga 0.75000 0.67432 0.29312 1.00000
  Ga2 Ga 0.25000 0.32568 0.70688 1.00000
  Ni1 Ni 0.25000 0.37651 0.20949 1.00000
  Ni2 Ni 0.75000 0.62349 0.79051 1.00000
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