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GdFeCo

Alexandria ALEX

Alex-ID: agm002336367 · Space group: C2/m (#12)

Basic Information

Formula
GdFeCo
Alex-ID
agm002336367
Elements
3
Sites
6
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
106.02
ų
Cell a
3.9377
Å
Cell b
5.3368
Å
Cell c
5.6863
Å
α angle
107.76
°
β angle
110.24
°
γ angle
90.01
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
GdFeCo
Gd
2.00 · 33.3%
Co
2.00 · 33.3%
Fe
2.00 · 33.3%

Energy & Stability

Energy above hull
0.1448
eV/atom
Formation energy
0.0174
eV/atom
Corrected total energy
-59.2301
eV
Raw total energy
-59.2301
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0044
eV
DOS at Fermi level
5.9693
Total magnetisation
19.4704
μB

Additional Information

Prototype ID

ABC_29_spg12

Decomposition

Gd2FeCo2 Fe

Computed at

2019-02-04 08:29:35

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: agm002336367).

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 agm002336367
data_agm002336367
_cell_length_a     3.93768
_cell_length_b     5.33682
_cell_length_c     5.68628
_cell_angle_alpha  107.76347
_cell_angle_beta   110.24082
_cell_angle_gamma  90.01159
_cell_volume       106.02071
_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 0.88573 0.69985 0.77115 1.00000
  Gd2 Gd 0.11427 0.30015 0.22885 1.00000
  Co1 Co 0.20660 0.86704 0.41304 1.00000
  Co2 Co 0.79340 0.13296 0.58696 1.00000
  Fe1 Fe 0.59412 0.72103 0.18843 1.00000
  Fe2 Fe 0.40588 0.27897 0.81157 1.00000
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