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Gd3In3Ge2Au

Alexandria ALEX

Alex-ID: agm002339261 · Space group: P-62m (#189)

Alexandria Database API

Basic Information

Formula
Gd3In3Ge2Au
Alex-ID
agm002339261
Elements
4
Sites
9
Space group
P-62m (#189)
Crystal system
hexagonal
Volume
212.84
ų
Cell a
4.3803
Å
Cell b
7.4903
Å
Cell c
7.4903
Å
α angle
120.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Gd3In3Ge2Au
Ge
2.00 · 22.2%
Gd
3.00 · 33.3%
Au
1.00 · 11.1%
In
3.00 · 33.3%

Energy & Stability

Energy above hull
0.0383
eV/atom
Formation energy
-0.6161
eV/atom
Corrected total energy
-68.6086
eV
Raw total energy
-68.6086
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0024
eV
DOS at Fermi level
7.4689
Total magnetisation
7.1183
μB

Additional Information

Prototype ID

AB2C3D3_0_spg189

Decomposition

Gd2InGe2 GdIn3 GdInAu GdGeAu

Computed at

2019-02-08 20:15:12

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: agm002339261).

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 agm002339261
data_agm002339261
_cell_length_a     4.38030
_cell_length_b     7.49032
_cell_length_c     7.49032
_cell_angle_alpha  119.99558
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       212.84085
_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
  Ge1 Ge 0.50000 0.33362 0.66581 1.00000
  Ge2 Ge 0.50000 0.66581 0.33362 1.00000
  Gd1 Gd 0.00000 0.00046 0.59012 1.00000
  Gd2 Gd 0.00000 0.59012 0.00046 1.00000
  Gd3 Gd 0.00000 0.41005 0.41005 1.00000
  Au1 Au 0.00000 0.00008 0.00008 1.00000
  In1 In 0.50000 0.75074 0.75074 1.00000
  In2 In 0.50000 0.24942 0.99970 1.00000
  In3 In 0.50000 0.99970 0.24942 1.00000
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