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Gd3Zn2Co

Alexandria ALEX

Alex-ID: agm090750293 · Space group: P4/mmm (#123)

Basic Information

Formula
Gd3Zn2Co
Alex-ID
agm090750293
Elements
3
Sites
6
Space group
P4/mmm (#123)
Crystal system
tetragonal
Volume
132.42
ų
Cell a
3.5010
Å
Cell b
3.5010
Å
Cell c
10.8032
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Gd3Zn2Co
Gd
3.00 · 50.0%
Zn
2.00 · 33.3%
Co
1.00 · 16.7%

Energy & Stability

Energy above hull
0.0283
eV/atom
Formation energy
-0.2638
eV/atom
Corrected total energy
-53.5055
eV
Raw total energy
-53.5055
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0010
eV
DOS at Fermi level
4.8249
Total magnetisation
21.2937
μB

Additional Information

Prototype ID

AB2C3_125_spg123

Decomposition

GdZn GdCo

Computed at

2025-04-16 13:59:46

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: agm090750293).

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 agm090750293
data_agm090750293
_cell_length_a     3.50102
_cell_length_b     3.50102
_cell_length_c     10.80318
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       132.41593
_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 0.00000 0.00000 0.34865 1.00000
  Gd2 Gd 0.00000 0.00000 0.65135 1.00000
  Gd3 Gd 0.00000 0.00000 0.00000 1.00000
  Zn1 Zn 0.50000 0.50000 0.17139 1.00000
  Zn2 Zn 0.50000 0.50000 0.82861 1.00000
  Co1 Co 0.50000 0.50000 0.50000 1.00000
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