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Gd3Zn2Ga

Alexandria ALEX

Alex-ID: agm095937631 · Space group: P-3m1 (#164)

Basic Information

Formula
Gd3Zn2Ga
Alex-ID
agm095937631
Elements
3
Sites
6
Space group
P-3m1 (#164)
Crystal system
trigonal
Volume
141.02
ų
Cell a
5.1051
Å
Cell b
5.1051
Å
Cell c
6.2479
Å
α angle
90.00
°
β angle
90.00
°
γ angle
120.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Gd3Zn2Ga
Gd
3.00 · 50.0%
Zn
2.00 · 33.3%
Ga
1.00 · 16.7%

Energy & Stability

Energy above hull
0.0037
eV/atom
Formation energy
-0.4383
eV/atom
Corrected total energy
-50.4585
eV
Raw total energy
-50.4585
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
4.9726
Total magnetisation
22.5163
μB

Additional Information

Prototype ID

AB2C3_5276_spg1

Decomposition

Gd2ZnGa GdZn

Computed at

2025-04-14 00:47:51

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: agm095937631).

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 agm095937631
data_agm095937631
_cell_length_a     5.10513
_cell_length_b     5.10513
_cell_length_c     6.24787
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  120.00000
_cell_volume       141.01843
_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 0.33333 0.66667 0.83442 1.00000
  Gd2 Gd 0.66667 0.33333 0.16558 1.00000
  Gd3 Gd 0.00000 0.00000 0.50000 1.00000
  Zn1 Zn 0.33333 0.66667 0.33909 1.00000
  Zn2 Zn 0.66667 0.33333 0.66091 1.00000
  Ga1 Ga 0.00000 0.00000 0.00000 1.00000
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