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ErGa4CoNi2

Alexandria ALEX

Alex-ID: agm004800540 · Space group: R-3m (#166)

Basic Information

Formula
ErGa4CoNi2
Alex-ID
agm004800540
Elements
4
Sites
8
Space group
R-3m (#166)
Crystal system
trigonal
Volume
121.82
ų
Cell a
4.0615
Å
Cell b
4.0615
Å
Cell c
8.8443
Å
α angle
76.73
°
β angle
76.73
°
γ angle
60.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
ErGa4CoNi2
Er
1.00 · 12.5%
Ga
4.00 · 50.0%
Co
1.00 · 12.5%
Ni
2.00 · 25.0%

Energy & Stability

Energy above hull
0.0649
eV/atom
Formation energy
-0.4327
eV/atom
Corrected total energy
-38.8331
eV
Raw total energy
-38.8331
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0485
eV
DOS at Fermi level
5.4182
Total magnetisation
0.0013
μB

Additional Information

Prototype ID

ABC2D4_337_spg166

Decomposition

ErGa2Ni Er4Ga20Ni11 GaCo ErGa2Ni3

Computed at

2022-07-13 14:08:26.374987

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: agm004800540).

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 agm004800540
data_agm004800540
_cell_length_a     4.06147
_cell_length_b     4.06147
_cell_length_c     8.84431
_cell_angle_alpha  76.72594
_cell_angle_beta   76.72594
_cell_angle_gamma  60.00000
_cell_volume       121.82417
_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 0.00000 0.00000 0.00000 1.00000
  Ga1 Ga 0.40274 0.40274 0.79177 1.00000
  Ga2 Ga 0.86714 0.86714 0.39859 1.00000
  Ga3 Ga 0.13286 0.13286 0.60141 1.00000
  Ga4 Ga 0.59726 0.59726 0.20823 1.00000
  Co1 Co 0.50000 0.50000 0.50000 1.00000
  Ni1 Ni 0.76737 0.76737 0.69788 1.00000
  Ni2 Ni 0.23263 0.23263 0.30212 1.00000
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