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Gd2CoNi3

Alexandria ALEX

Alex-ID: agm003200544 · Space group: P-6m2 (#187)

Basic Information

Formula
Gd2CoNi3
Alex-ID
agm003200544
Elements
3
Sites
6
Space group
P-6m2 (#187)
Crystal system
hexagonal
Volume
105.43
ų
Cell a
3.9590
Å
Cell b
3.9585
Å
Cell c
7.7684
Å
α angle
90.00
°
β angle
90.00
°
γ angle
120.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Gd2CoNi3
Gd
2.00 · 33.3%
Co
1.00 · 16.7%
Ni
3.00 · 50.0%

Energy & Stability

Energy above hull
0.0550
eV/atom
Formation energy
-0.2933
eV/atom
Corrected total energy
-54.3970
eV
Raw total energy
-54.3970
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0282
eV
DOS at Fermi level
4.5079
Total magnetisation
-14.3930
μB

Additional Information

Prototype ID

AB2C3_45_spg187

Decomposition

GdCo2 GdNi2

Computed at

2021-12-03 01:00:30.619248

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: agm003200544).

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 agm003200544
data_agm003200544
_cell_length_a     3.95904
_cell_length_b     3.95848
_cell_length_c     7.76842
_cell_angle_alpha  90.00092
_cell_angle_beta   89.99955
_cell_angle_gamma  119.99998
_cell_volume       105.43436
_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
  Gd1 Gd 0.00001 0.00000 0.00303 1.00000
  Gd2 Gd 0.99992 0.99999 0.49691 1.00000
  Co1 Co 0.33322 0.66661 0.24979 1.00000
  Ni1 Ni 0.33343 0.66676 0.75024 1.00000
  Ni2 Ni 0.66654 0.33328 0.24984 1.00000
  Ni3 Ni 0.66667 0.33335 0.75019 1.00000
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